CCL:G: Dihedral potential energy scan using Gaussian
- From: David Shobe <avidshobe##yahoo.com>
- Subject: CCL:G: Dihedral potential energy scan using Gaussian
- Date: Sat, 23 Jul 2016 01:27:52 +0000 (UTC)
Chandan--
If the 360-degree energy is lower than the original 0-degree energy, then the
0-degree energy was not optimized to the lowest possible energy for that given
dihedral angle. In that case, you can scan for another 360 degrees and see if
the 720-degree energy is the same as the 360-degree energy. Use the second
scan for your molecular dynamics simulation.
Also, are there any sudden changes of energy on going from x degrees to x+10
degrees?
--David
On Friday, July 22, 2016 6:11 PM, Chandan Kumar Choudhury
iitdckc[#]gmail.com <owner-chemistry~~ccl.net> wrote:
Sent to CCL by: "Chandan Kumar Choudhury" [iitdckc(0)gmail.com]
Hi CCL users,
I need to perform a dihedral scan, and the energy profile would be fitted and
used for the molecular dynamics simulation. I did a relaxed potential energy
scan (using Gaussian 09 software) of the molecule shown below, but after the
rotation of 360 degrees, I get a different conformation and thus different
energy. Can any one help me on this?
The Gaussian input file is as follows:
%chk=5-7-10-16.chk
%nprocshared=8
# opt=modredundant 6-311g(d,p) geom=connectivity m06
5-7-10-16
0 1
C 2.67365300 -0.18104900 0.12744400
H 2.89644500 -1.17508300 -0.27943900
H 2.73205100 -0.25849500 1.22953000
H 3.46558100 0.49360800 -0.20963100
N 1.39217100 0.26857100 -0.36464100
H 1.21528200 1.22632900 -0.07579500
C 0.29776800 -0.54410500 0.11089200
H 0.40470500 -1.56207900 -0.29197100
H 0.27493800 -0.63798300 1.21787500
C -1.02497000 0.02898200 -0.33711900
H -0.98881200 0.13065200 -1.43503200
C -2.19493500 -0.83832700 0.07221000
H -3.14443100 -0.39019500 -0.24054900
H -2.13105300 -1.83333500 -0.38077800
H -2.21692900 -0.94854900 1.16174900
O -1.10990800 1.31497400 0.26284800
H -1.88280800 1.76234200 -0.08680800
1 2 1.0 3 1.0 4 1.0 5 1.0
2
3
4
5 6 1.0 7 1.0
6
7 8 1.0 9 1.0 10 1.0
8
9
10 11 1.0 12 1.0 16 1.0
11
12 13 1.0 14 1.0 15 1.0
13
14
15
16 17 1.0
17
* 7 10 *
D 5 7 10 16 S 36 10.0
Chandan
-= This is automatically added to each message by the mailing script =-
Subscribe/Unsubscribe:
Job: http://www.ccl.net/jobs
------=_Part_3317904_619150706.1469237272667
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable
<html><head></head><body><div style="color:#000;
background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica,
Arial, Lucida Grande, sans-serif;font-size:13px"><div
id="yui_3_16_0_ym19_1_1469235705000_6634">Chandan--</div><div
id="yui_3_16_0_ym19_1_1469235705000_6634"><br></div><div
id="yui_3_16_0_ym19_1_1469235705000_6634" dir="ltr">If
the 360-degree energy is lower than the original 0-degree energy, then the
0-degree energy was not optimized to the lowest possible energy for that given
dihedral angle. In that case, you can scan for another 360 degrees and see if
the 720-degree energy is the same as the 360-degree energy. Use the
second scan for your molecular dynamics simulation.</div><div
id="yui_3_16_0_ym19_1_1469235705000_6634"
dir="ltr"><br></div><div
id="yui_3_16_0_ym19_1_1469235705000_6634" dir="ltr">Also,
are there any sudden changes of energy on going from x degrees to x+10
degrees?</div><div id="yui_3_16_0_ym19_1_1469235705000_6634"
dir="ltr"><br></div><div
id="yui_3_16_0_ym19_1_1469235705000_6634"
dir="ltr">--David</div><div
id="yui_3_16_0_ym19_1_1469235705000_6634"
dir="ltr"><br></div><div
id="yui_3_16_0_ym19_1_1469235705000_6634"
dir="ltr"><br></div> <div
class="qtdSeparateBR"><br><br></div><div
class="yahoo_quoted" style="display: block;"> <div
style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida
Grande, sans-serif; font-size: 13px;"> <div style="font-family:
HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;
font-size: 16px;"> <div dir="ltr"><font
size="2" face="Arial"> On Friday, July 22, 2016 6:11 PM,
Chandan Kumar Choudhury iitdckc[#]gmail.com
<owner-chemistry~~ccl.net>
wrote:<br></font></div> <br><br> <div
class="y_msg_container"><br>Sent to CCL by: "Chandan
Kumar Choudhury" [iitdckc(0)gmail.com]<br>Hi CCL
users,<br><br>I need to perform a dihedral scan, and the energy
profile would be fitted and used for the molecular dynamics simulation. I did a
relaxed potential energy scan (using Gaussian 09 software) of the molecule shown
below, but after the rotation of 360 degrees, I get a different conformation and
thus different energy. Can any one help me on
this?<br><br><br>The Gaussian input file is as
follows:<br><br>%chk=5-7-10-16.chk<br>%nprocshared=8<br>#
opt=modredundant 6-311g(d,p) geom=connectivity
m06<br><br>5-7-10-16<br><br>0 1<br>C 2.67365300
-0.18104900 0.12744400<br>H 2.89644500 -1.17508300 -0.27943900<br>H
2.73205100 -0.25849500 1.22953000<br>H 3.46558100 0.49360800
-0.20963100<br>N 1.39217100 0.26857100 -0.36464100<br>H 1.21528200
1.22632900 -0.07579500<br>C 0.29776800 -0.54410500 0.11089200<br>H
0.40470500 -1.56207900 -0.29197100<br>H 0.27493800 -0.63798300
1.21787500<br>C -1.02497000 0.02898200 -0.33711900<br>H -0.98881200
0.13065200 -1.43503200<br>C -2.19493500 -0.83832700 0.07221000<br>H
-3.14443100 -0.39019500 -0.24054900<br>H -2.13105300 -1.83333500
-0.38077800<br>H -2.21692900 -0.94854900 1.16174900<br>O -1.10990800
1.31497400 0.26284800<br>H -1.88280800 1.76234200
-0.08680800<br><br>1 2 1.0 3 1.0 4 1.0 5
1.0<br>2<br>3<br>4<br>5 6 1.0 7
1.0<br>6<br>7 8 1.0 9 1.0 10 1.0<br>8<br>9<br>10
11 1.0 12 1.0 16 1.0<br>11<br>12 13 1.0 14 1.0 15
1.0<br>13<br>14<br>15<br>16 17
1.0<br>17<br><br>* 7 10 *<br>D 5 7 10 16 S 36
10.0<br><br>Chandan<br><br><br><br>-= This
is automatically added to each message by the mailing script
=-<br<br<br>look up the X-Original-From: line in the mail
header.<br><br>E-mail to subscribers: <a ymailto="mailto:CHEMISTRY~~ccl.net"; href="mailto:CHEMISTRY~~ccl.net";>CHEMISTRY~~ccl.net</a> or
use:<br> <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message";
target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>E-mail
to administrators: <a ymailto="mailto:CHEMISTRY-REQUEST~~ccl.net"; href="mailto:CHEMISTRY-REQUEST~~ccl.net";>CHEMISTRY-REQUEST~~ccl.net</a>
or use<br> <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message";
target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>Subscribe/Unsubscribe:
<br> <a href="http://www.ccl.net/chemistry/sub_unsub.shtml";
target="_blank">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br><br>Before
posting, check wait time at: <a href="http://www.ccl.net/";
target="_blank">http://www.ccl.net</a><br><br>Job: <a
href="http://www.ccl.net/jobs";
target="_blank">http://www.ccl.net/jobs </a><br>Conferences:
<a href="http://server.ccl.net/chemistry/announcements/conferences/";
target="_blank">http://server.ccl.net/chemistry/announcements/conferences/</a><br><br>Search
Messages: <a href="http://www.ccl.net/chemistry/searchccl/index.shtml";
target="_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</a><br><br>If
your mail bounces from CCL with 5.7.1 error, check:<br>
<a href="http://www.ccl.net/spammers.txt"; target="_blank">http://www.ccl.net/spammers.txt</a><br><br>RTFI: <a
href="http://www.ccl.net/chemistry/aboutccl/instructions/";
target="_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br><br><br><br><br></div>;
</div> </div>
</div></div></body></html>