From owner-chemistry@ccl.net Mon Aug 21 09:42:00 2017 From: "Norrby, Per-Ola Per-Ola.Norrby__astrazeneca.com" To: CCL Subject: CCL: Vibrational sublevels along particular coordinate on PES Message-Id: <-52937-170821033703-6610-NjyXNhFisoZ4mj4bzaBm8w*_*server.ccl.net> X-Original-From: "Norrby, Per-Ola" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_HE1PR04MB2092C924C092E7F837B9FB73CA870HE1PR04MB2092eurp_" Date: Mon, 21 Aug 2017 07:36:52 +0000 MIME-Version: 1.0 Sent to CCL by: "Norrby, Per-Ola" [Per-Ola.Norrby=-=astrazeneca.com] --_000_HE1PR04MB2092C924C092E7F837B9FB73CA870HE1PR04MB2092eurp_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 RGVhciBJZ29ycywNCg0KT0ssIHNlZW1zIHdlIGhhdmUgdG8gZGl2ZSBkZWVwZXIgaW50byB0aGUg dGhlb3J5IGhlcmUuIEhvcGVmdWxseSBzb21lIHJlYWwgZXhwZXJ0IGluIHN0YXRpc3RpY2FsIHRo ZXJtb2R5bmFtaWNzIHdpbGwgYWxzbyBjb21tZW50LCBJ4oCZbSBvbmx5IGRhYmJsaW5nIGluIGl0 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--_000_HE1PR04MB2092C924C092E7F837B9FB73CA870HE1PR04MB2092eurp_-- From owner-chemistry@ccl.net Mon Aug 21 10:56:00 2017 From: "Heribert Reis hreis]|[eie.gr" To: CCL Subject: CCL:G: Vibrational sublevels along particular coordinate on PES Message-Id: <-52938-170821102440-11714-xkVA6ofBuWUWpHOMcPt+fg++server.ccl.net> X-Original-From: Heribert Reis Content-Type: multipart/alternative; boundary="001a11467444cd07bc0557443cef" Date: Mon, 21 Aug 2017 17:24:32 +0300 MIME-Version: 1.0 Sent to CCL by: Heribert Reis [hreis^-^eie.gr] --001a11467444cd07bc0557443cef Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Igors, If I understand your question correctly, there are two aspects involved: a) how to determine the vibrational levels of your torsional PES and b) how to determine the probability of the occurrence of a specific torsional angle (I think this is what you mean by 'conformation', at least in some parts of your question). For b) the answer would be given by the square of the vibrational wave function of the lowest level (for simplicity) around that dihedral value. (This is not strictly limited by the PES curve, due to tunnelling effects). So you need the wave function for your torsional coordinate, meaning you would need to solve the vibrational Schroedinger equation (SE) in the basis of your coordinate(s), which may not be easy. As a first approximation, you could solve the one-dimensional SE, with your PES as the potential and the torsional coordinate as variable. This assumes that the torsional vibration is not strongly coupled to other vibrational motions, otherwise those strong couplings should also be considered. Such a solution would also give the zero-point energy contribution of the torsion. The ZPE you get from Gaussian is the contribution of all vibrations, which are considered to be harmonic(!), so does not tell you anything about the contribution of the one (and non harmonic) torsion to the ZPE. In addition you may have tunnelling between the two wells, if the potential barrier is not very high, and the two bottoms of the wells are similar, meaning that in fact you may have a interconversion between the two conformations described by the two wells. Of course, you can mix in any number of complications in the picture above by e.g. taking temperature effects into account, which may lead to population also of higher levels, etc. On a more practical level, assuming that the two PES you calculated in the two solvents differ considerably (e.g. in the width of the wells and/or the height of the barrier) it may be possible to draw qualitative conclusions without solving the SE. Hope this helps a little. Heribert On Sat, Aug 19, 2017 at 5:40 PM, Igors Mihailovs igorsm**cfi.lu.lv < owner-chemistry]^[ccl.net> wrote: > Dear Dr. Norrby, > > Thank You for Your reply! But it seems to me that I might have been right > about that 'nonsence' in my question, because either I am misinterpreting > Your answer or You may have misinterpreted my question. Or both :) > > So I will describe my actual situation then. I have a discussion with a > synthetic chemist about interpreting the results of this PES scan. There > are actually two different scans, one in benzene and another one in > acetonitrile, with notably lower barrier in acetonitrile. One of his > arguments is that in acetonitrile there is larger population of > conformations with non-equilibrium dihedral values (then it might help to > interpret some experimental findings about a certain molecular electronic > property). If calculated according to Boltzmann distribution, some > conformations with moderate deviations from the equilibrium value of > dihedral do have significant population with respect to the equilibrium o= ne > (e.g., 0.2:1), because PES is relatively flat in that region. If I do > understand correctly, in reality only those conformations are really > present in solution which correspond to some vibrational sublevels on PES > (or should it be free-energy surface then?). I thought I could determine = if > a conformation is something real if I plot vibrational sublevels in the > well and check whether a conformation is higher or lower than the first o= f > sublevels,=E2=80=A6 and so on. Is this the right idea at all? If it is, s= hould > these sublevels be taken from the calculations of stationary points (well > bottoms), or should I project those sublevels, or =E2=80=A6? Because I ca= nnot even > found meaning of those 'projected contributions' in my interpretation of > how PES is related to vibrational sublevels (above). So is this > interpretation rather wrong?=E2=80=A6 > > Thank You (and possibly others) again in advance. > > Yours sincerely, > Igors Mihailovs > PhD student > ISSP University of Latvia > > > On 19/08/17 10:19, Norrby, Per-Ola Per-Ola.Norrby]|[astrazeneca.com wrote= : > > Dear Igors, > > Adding vibrational contributions makes most sense at stationary points, > you can use them when comparing stationary points, like the (fully > converged) minima and transition state. If you need to, there is a way to > calculate these contributions also at non-stationary points using > Freq=3DProject in Gaussian. Note that you lose one degree of freedom, the > direction of the force, which is projected out together with the > translations and rotations (giving you N-7 degrees of freedom, not the > usual N-6). > > Per-Ola > > Sent from my iPhone > > On 18 Aug 2017, at 19:06, Igors Mihailovs igorsm=3D-=3Dcfi.lu.lv < > owner-chemistry:-:ccl.net> wrote: > > Dear computational chemistry specialists, > > I have a question possibly of general knowledge (which I lack), > considering transfer of what I have learned about levels and sublevels of > diatomics to calculations of "big" molecules. > I am trying to analyze the potential energy surface of a particular > compound along one particular dihedral (by doing partial optimizations at > various values of this dihedral). This cut of PES has double concave shap= e > (like the small Greek lambda), as if there were two potential wells > separated by a barrier (ca. 15 kcal/mol), corresponding to two conformers= . > If I would be supposed to draw vibrational sublevels in both wells, what > would be their energies? The computed vibrational frequencies (for stable > structures at bottoms of both wells) with respect to some line over the > bottom? > The bottom should be the zero-point vibrational energy, but then the one > computed by Gaussian is about 70 times larger than the barrier between tw= o > conformers (ca. 1015 kcal/mol). I suppose I should take only contribution > to ZPE from the dihedral in interest to determine the first level in a we= ll > (since all the modes are complex, do I need some diagonalization of > something, like to get "natural frequency modes"?). Is this so? If not, > does this result mean there is constant interconversion of both conformer= s > (sounds a bit ridiculous to me)? Or is this whole idea of drawing vibrati= on > levels over such a cut in PES just a nonsence? > > Sorry for my illiteracy. And thanks in advance! > > With best regards, > Igors Mihailovs > PhD student > ISSP University of Latvia > > ------------------------------ > > *Confidentiality Notice: *This message is private and may contain > confidential and proprietary information. If you have received this messa= ge > in error, please notify us and remove it from your system and note that y= ou > must not copy, distribute or take any action in reliance on it. Any > unauthorized use or disclosure of the contents of this message is not > permitted and may be unlawful. > > > --001a11467444cd07bc0557443cef Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Igors,
If I understand your question correctly, t= here are two aspects involved: a) how to determine the vibrational levels o= f your torsional PES and b) how to determine the probability of the occurre= nce of a specific torsional angle (I think this is what you mean by 'co= nformation', at least in some parts of your question). For b) the answe= r would be given by the square of the vibrational wave function of the lowe= st level (for simplicity) around that dihedral value. (This is not strictly= limited by the PES curve, due to tunnelling effects). So you need the wave= function for your torsional coordinate, meaning you would need to solve th= e vibrational Schroedinger equation (SE) in the basis of your coordinate(s)= , which may not be easy. As a first approximation, you could solve the one-= dimensional SE, with your PES as the potential and the torsional coordinate= as variable. This assumes that the torsional vibration is not strongly cou= pled to other vibrational motions, otherwise those strong couplings should = also be considered.
Such a solution would also give the zero-poin= t energy contribution of the torsion. The ZPE you get from Gaussian is the = contribution of all vibrations, which are considered to be =C2=A0harmonic(!= ), so does not tell you anything about the contribution of the one (and non= harmonic) torsion to the ZPE.
In addition you may have tunnellin= g between the two wells, if the potential barrier is not very high, and the= two bottoms of the wells are similar, meaning that in fact you may have a = interconversion between the two conformations described by the two wells. O= f course, you can mix in any number of complications in the picture above b= y e.g. taking temperature effects into account, which may lead to populatio= n also of higher levels, etc.

On a more practical = level, assuming that the two PES you calculated in the two solvents differ = considerably (e.g. in the width of the wells and/or the height of the barri= er) it may be possible to draw qualitative conclusions without solving the = SE.

Hope this helps a little.

=
Heribert


On Sat, Aug 19, 2017 at 5:40 PM, Igors Mihailovs igo= rsm**cfi.lu.lv <owner-chemistry]^[ccl= .net> wrote:
=20 =20 =20
Dear Dr. Norrby,

Thank You for Your reply! But it seems to me that I might have been right about that 'nonsence' in my question, because either I am misinterpreting Your answer or You may have misinterpreted my question. Or both :)

So I will describe my actual situation then. I have a discussion with a synthetic chemist about interpreting the results of this PES scan. There are actually two different scans, one in benzene and another one in acetonitrile, with notably lower barrier in acetonitrile. One of his arguments is that in acetonitrile there is larger population of conformations with non-equilibrium dihedral values (then it might help to interpret some experimental findings about a certain molecular electronic property). If calculated according to Boltzmann distribution, some conformations with moderate deviations from the equilibrium value of dihedral do have significant population with respect to the equilibrium one (e.g., 0.2:1), because PES is relatively flat in that region. If I do understand correctly, in reality only those conformations are really present in solution which correspond to some vibrational sublevels on PES (or should it be free-energy surface then?). I thought I could determine if a conformation is something real if I plot vibrational sublevels in the well and check whether a conformation is higher or lower than the first of sublevels,=E2=80=A6 and so on. Is = this the right idea at all? If it is, should these sublevels be taken from the calculations of stationary points (well bottoms), or should I project those sublevels, or =E2=80=A6? Because I cannot even found me= aning of those 'projected contributions' in my interpretation of how = PES is related to vibrational sublevels (above). So is this interpretation rather wrong?=E2=80=A6

Thank You (and possibly others) again in advance.

Yours sincerely,
Igors Mihailovs
PhD student
ISSP University of Latvia


On 19/08/17 10:19, = Norrby, Per-Ola Per-Ola.Norrby]|[astrazeneca.com wrote:
=20
Dear Igors,

Adding vibrationa= l contributions makes most sense at stationary points, you can use them when comparing stationary points, like the (fully converged) minima and transition state. If you need to, there is a way to calculate these contributions also at non-stationary points using Freq=3DProject in Gaussian. Note that you lose one degree of freedom, the direction of the force, which is projected out together with the translations and rotations (giving you N-7 degrees of freedom, not the usual N-6).

Per-Ola

Sent from my iPhone

On 18 Aug 2017, at 19:06, Igors Mihailovs igorsm=3D-=3Dcfi.lu.lv <= owner-chemistry:-:ccl.net> wrote:

Dear computational chemistry specialists,

I have a question possibly of general knowledge (which I lack), considering transfer of what I have learned about levels and sublevels of diatomics to calculations of "big&= quot; molecules.
I am trying to analyze the potential energy surface of a particular compound along one particular dihedral (by doing partial optimizations at various values of this dihedral). This cut of PES has double concave shape (like the small Greek lambda), as if there were two potential wells separated by a barrier (ca. 15 kcal/mol), corresponding to two conformers. If I would be supposed to draw vibrational sublevels in both wells, what would be their energies? The computed vibrational frequencies (for stable structures at bottoms of both wells) with respect to some line over the bottom?
The bottom should be the zero-point vibrational energy, but then the one computed by Gaussian is about 70 times larger than the barrier between two conformers (ca. 1015 kcal/mol). I suppose I should take only contribution to ZPE from the dihedral in interest to determine the first level in a well (since all the modes are complex, do I need some diagonalization of something, like to get "natural frequen= cy modes"?). Is this so? If not, does this result mean there = is constant interconversion of both conformers (sounds a bit ridiculous to me)? Or is this whole idea of drawing vibration levels over such a cut in PES just a nonsence?

Sorry for my illiteracy. And thanks in advance!

With best regards,
Igors Mihailovs
PhD student
ISSP University of Latvia

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--001a11467444cd07bc0557443cef-- From owner-chemistry@ccl.net Mon Aug 21 15:16:00 2017 From: "Eric Hermes erichermes+/-gmail.com" To: CCL Subject: CCL:G: Vibrational sublevels along particular coordinate on PES Message-Id: <-52939-170821131014-5181-awHiMKLvLoVDXS5HZNHwzA()server.ccl.net> X-Original-From: Eric Hermes Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Mon, 21 Aug 2017 12:10:07 -0500 Mime-Version: 1.0 Sent to CCL by: Eric Hermes [erichermes**gmail.com] On Sat, 2017-08-19 at 17:40 +0300, Igors Mihailovs igorsm**cfi.lu.lv wrote: > Dear Dr. Norrby, > > Thank You for Your reply! But it seems to me that I might have been > right about that 'nonsence' in my question, because either I am > misinterpreting Your answer or You may have misinterpreted my > question. Or both :) > > So I will describe my actual situation then. I have a discussion with > a synthetic chemist about interpreting the results of this PES scan. > There are actually two different scans, one in benzene and another > one in acetonitrile, with notably lower barrier in acetonitrile. One > of his arguments is that in acetonitrile there is larger population > of conformations with non-equilibrium dihedral     values (then it > might help to interpret some experimental findings about a certain > molecular electronic property). If calculated according to Boltzmann > distribution, some conformations with moderate deviations from the > equilibrium value of dihedral do have significant population with > respect to the equilibrium one (e.g., 0.2:1), because PES is > relatively flat in that region. If I do     understand correctly, in > reality only those conformations are really present in solution which > correspond to some vibrational sublevels on PES (or should it be > free-energy surface then?). I thought I could determine if a > conformation is something real if I plot vibrational sublevels in the > well and check whether a conformation is higher or lower than the > first of sublevels,… and so on. Is this the right idea at all? If it > is, should these sublevels be taken from the calculations of > stationary points (well bottoms), or should I project those > sublevels, or …? Because I cannot even found meaning of those > 'projected contributions' in my interpretation of how PES is related > to vibrational sublevels (above). So is this interpretation rather > wrong?… I am going to approach this problem from a statistical mechanical perspective. There is a correct way to do what you are doing, and I'll describe what that is, but it is important that you understand *why* that is the correct way. In order to discuss the population distribution of a system, we typically assume that the system's phase space can be broken up into individual "conformations" or "states", each of which occupies a well- defined region of the phase space. If we make this assumption, we can then assign a unique partition function (and corresponding free energy) to each of these regions (henceforth: states), which can then be used to investigate equilibrium properties of the system. The partition function of a system involves the configuration integral, which spans all of phase space (all possible atomic configurations). The partition function for a particular state is calculated by evaluating the configuration integral only over the region of phase space belonging to that state. Then, the relative probability of being in one of two states is given by the ratio of their partition functions. Practically speaking, these partition functions calculated through the use of several approximations (ideal gas, rigid rotor, harmonic oscillator...), rather than through explicit sampling of phase space. This is the approach that is typically used to calculate theoretical equilibrium constants. Note that carving up phase space into states in this way does not reduce the dimensionality of the configuration integral, it merely changes the limits of integration. Now, you are interested in the relative population of two points on a pre-defined 1-dimensional slice of the potential energy surface (PES), rather than the relative population of two regions of phase space. This means you can't calculate their relative population by taking the ratio of two 3N dimensional partition functions, because then the two regions of phase space that you are trying to compare will overlap. Instead, you must sample over a 3N-1 dimensional slice of phase space in which the coordinate along your 1 dimensional potential energy slice is held fixed. The approach is more or less the same as the approach I discussed previously, except you omit the direction corresponding to your reaction coordinate from the vibrational frequency analysis. As Per-Ola said, this can be done with Gaussian's freq=projected keyword. There are a few caveats: First, this approach may not be necessary at all! If the two points along your potential energy slice are sufficiently close to one another, then the remaining 3N-1 modes of the system may not differ much between the two points, meaning that the potential energy difference between those states will be a good approximation for the free energy difference. Second, this approach is only valid if your reaction coordinate is sufficiently flat that it can be treated classically. Otherwise, as Heribert mentions, the correct approach is to construct the vibrational wave function and evaluate its magnitude at each of the points you are interested in along the reaction coordinate. As an aside, I would also like to make clear that this is related to (but distinct from) the elision of a degree of freedom when evaluating the free energy of a transition state within transition state theory. If the full 3Nx3N Hessian matrix of a transition state is diagonalized, one of the frequencies will be imaginary. The activation free energy is calculated by only considering the non-imaginary modes for the transition state, which reduces its dimensionality by 1. This is because rather than occupying a 3N dimensional region of phase space, the transition state is a 3N-1 dimensional dividing surface, which by definition has one fewer degree of freedom than the minima it connects. The transition state theory rate is k_B T/h * Q_TS/Q_R, where Q_TS is the partition function for the transition state and Q_R is the partition function for the reactants, and Q_TS has *one fewer dimension* than Q_R. However, since you want the relative population of two configurations on a 1-dimensional slice of the PES, BOTH of your partition functions will be 3N-1 dimensional. Eric Hermes > > Thank You (and possibly others) again in advance. > > Yours sincerely, > Igors Mihailovs > PhD student > ISSP University of Latvia > > > On 19/08/17 10:19, Norrby, Per-Ola Per-Ola.Norrby]|[astrazeneca.com > wrote: > > Dear Igors, > > > > Adding vibrational contributions makes most sense at stationary > > points, you can use them when comparing stationary points, like the > > (fully converged) minima and transition state. If you need to, > > there is a way to calculate these contributions also at non- > > stationary points using Freq=Project in Gaussian. Note that you > > lose one degree of freedom, the direction of the force, which is > > projected out together with the translations and rotations (giving > > you N-7 degrees of freedom, not the usual N-6). > > > > Per-Ola > > > > Sent from my iPhone > > > > On 18 Aug 2017, at 19:06, Igors Mihailovs igorsm=-=cfi.lu.lv > > wrote: > > > > > Dear computational chemistry specialists, > > > > > > I have a question possibly of general knowledge (which I lack), > > > considering transfer of what I have learned about levels and > > > sublevels of diatomics to calculations of "big" molecules. > > > I am trying to analyze the potential energy surface of a > > > particular compound along one particular dihedral (by doing > > > partial optimizations at various values of this dihedral). This > > > cut of PES has double concave shape (like the small Greek > > > lambda), as if there were two potential wells separated by a > > > barrier (ca. 15 kcal/mol), corresponding to two conformers. If I > > > would be supposed to draw vibrational sublevels in both wells, > > > what would be their energies? The computed vibrational > > > frequencies (for stable structures at bottoms of both wells) with > > > respect to some line over the bottom? > > > The bottom should be the zero-point vibrational energy, but then > > > the one computed by Gaussian is about 70 times larger than the > > > barrier between two conformers (ca. 1015 kcal/mol). I suppose I > > > should take only contribution to ZPE from the dihedral in > > > interest to determine the first level in a well (since all the > > > modes are complex, do I need some diagonalization of something, > > > like to get "natural frequency modes"?). Is this so? If not, does > > > this result mean there is constant interconversion of both > > > conformers (sounds a bit ridiculous to me)? Or is this whole idea > > > of drawing vibration levels over such a cut in PES just a > > > nonsence? > > > > > > Sorry for my illiteracy. And thanks in advance! > > > > > > With best regards, > > > Igors Mihailovs > > > PhD student > > > ISSP University of Latvia > > > > Confidentiality Notice: This message is private and may contain > > confidential and proprietary information. If you have received this > > message in error, please notify us and remove it from your system > > and note that you must not copy, distribute or take any action in > > reliance on it. Any unauthorized use or disclosure of the contents > > of this message is not permitted and may be unlawful. >   From owner-chemistry@ccl.net Mon Aug 21 17:11:00 2017 From: "Zachary B Smithline zachary.smithline^^^yale.edu" To: CCL Subject: CCL:G: l103.exe error and reading in external AM1 parameters Message-Id: <-52940-170821162940-7987-K60LMPSn8lFDUXg2n9RhDA-$-server.ccl.net> X-Original-From: "Zachary B Smithline" Date: Mon, 21 Aug 2017 16:29:38 -0400 Sent to CCL by: "Zachary B Smithline" [zachary.smithline_._yale.edu] Hi All, (I'm so sorry this is so long! Thank you so much, in advance!) I have been having serious issues optimizing and trying to run a 2D scan along two bond lengths for a ~200 atom protein active site, containing multiple Mg(II) atoms that have octahedral coordination in Gaussian 16. After relaxing the Hs at the AM1 level (holding everything else fixed), I relaxed all atoms in my system, holding only the backbone fixed. I noticed at this point that the octahedral coordination geometries of all Mg(II) atoms were distorted. Next, I started my relaxed scan along two bonds. However, every time I try the scan, Gaussian crashes and throws an error with the l103.exe. Using opt=calcfc or calcall does not help. Using smaller step sizes (like 0.01 or 0.05 A as opposed to 0.1) simply delays the inevitable crash. I have also tried repeating every step listed above using ONIOM B3LYP 6-31G(d)/AM1 where the Mg(II) and neighboring atoms are treated with DFT and everything else is treated with AM1. I still got the same error. This method is also too expensive and will not let me get the whole scan! *** MY QUESTIONS: 1. As a last ditch effort, I am trying to read in external AM1 parameters for Mg(II) (from this paper: J. Chem. Theory Comput. 2006, 2, 1050-1056) that were designed to reproduce octahedral coordination. Am1=MOPACExternal didn't work, so I want to use am1=input and read them in in Gaussian syntax. I have listed the external parameters from the paper below (in MOPAC syntax) and have also listed how I converted these parameters to Gaussian syntax. I have listed everything in Gaussian syntax except the HSP and GSP parameters because I don't understand the directions for how to write these in Gaussian syntax on the Gaussian info site. Does anybody know how to list HSP and GSP in Gaussian syntax? Here is what my parameter file that I link to in my Gaussian input has (HSP and GSP I haven't added yet): Method=8 CoreType=1 **** Mg U=12.83615,9.51125 Beta=1.26808,0.93230 ZetaOverlap=1.57114,1.25833 DCore=1.80310,1.99069,3.80477,0.66033,-0.00626,3.06817,1.53666,-0.00581,2.33455,2.42691 Here are all the parameters I want to read in, in MOPAC format (reading it in this way didn't work): USS Mg 12.83615 UPP Mg 9.51125 BETAS Mg 1.26808 BETAP Mg 0.93230 ZS Mg 1.57114 ZP Mg 1.25833 ALP Mg 1.80310 FN11 Mg 1.99069 FN21 Mg 3.80477 FN31 Mg 0.66033 FN12 Mg 0.00626 FN22 Mg 3.06817 FN32 Mg 1.53666 FN13 Mg 0.00581 FN23 Mg 2.33455 FN33 Mg 2.42691 GSP Mg 8.29115 HSP Mg 0.53547 2. Do you have any other advice for my issue with the l103.exe error? Basically, I am trying to get a large 2D PE surface for my system at the AM1 level. Once I have this, I will refine the geometries/energies at each point on my surface in parallel at the DFT level at some national supercomputer. *** If anybody knows how to help, please contact me at zachary.smithline^yale.edu Many thanks, Zachary Smithline Lab of Thomas Steitz Depts. of MB&B and Chemistry Yale University