Re: CCL:CHARMM: GTP and GDP parameters

[Rick Venable <rvenable (+ at +) gandalf.cber.nih.gov>]

This is a simple editing bug, and should be fixed in the next parameter
 release.  To correct the problem:
 	in ATP or ADP change the following atom types
 ATOM C2'  CN7     0.14  !
 	to
 ATOM C2'  CN7B    0.14  !
 	and
 ATOM C5'  CN8    -0.08
 	to
 ATOM C5'  CN8B   -0.08
 On Thu, 2 Jan 2003, tluchko wrote:
 > I am trying to come up with some parameters for GTP and GDP bound to
 > tubulin for the CHARMM27 parameter set.  My hope is to use ATP and
 > ADP as a starting point, however, I have run into two problems.
 > The first is that CHARMM does not seem to like the ATP/ADP
 > parameters themselves.  I get errors such as
 >
 >  <CODES>: No angle parameters for     5 ( ON6B CN7  CN8 )
 >  <CODES>: A TOTAL OF    5 MISSING PARAMETERS
 >
 >       ***** LEVEL -1 WARNING FROM <CODES> *****
 >       ***** CODES> MISSING PARAMETERS
 >       ******************************************
 >       BOMLEV ( -2) IS NOT REACHED. WRNLEV IS  5
 >
 >  CHECKDH> dihedral :    1   28   31   32 will NOT be generated
 >
 > Is there something wrong with the parameters?  If these parameters are
 > supposed to be missing for ADP/ATP why is this correct?
 =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=
 Rick Venable           29/500
 FDA/CBER/OVRR Biophysics Lab
 1401 Rockville Pike    HFM-419
 Rockville, MD  20852-1448  U.S.A.
 (301) 496-1905   Rick_Venable (+ at +) nih.gov
 ALT email:  rvenable (+ at +) speakeasy.org
 =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=