<HTML><HEAD><META content="text/html; charset=x-user-defined" http-equiv="Content-Type"><style type="text/css"><!--.MailHeader { font-family: "Arial"; font-size: 8pt; color: #000000; font-style: normal; font-weight: normal; text-decoration: none; }//--></style></HEAD><BODY>Dear all,<br>
I am creating topology file manually. I have doubt to be
clarified about the format of the file. My partial topology file looks
like this:<br>
<br>
<font size="2">[ moleculetype ]<br>
; Name nrexcl<br>
UNK 3<br>
<br>
[ atoms ]<br>
; nr type resnr
resid atom cgnr charge
mass<br>
1
1 UNK
AJG 1 3.000
26.9815 <br>
2
1 UNK OJH 1
-0.800 15.9994 <br>
3
1 UNK OJI
1 -0.800 15.9994<br>
<br>
[ bonds ]<br>
; ai aj fu c0, c1, ...<br>
1 7
1
; AJG OJM<br>
1 14 1
0.125 418400.0
0.125 418400.0 ; AJG
OJT <br>
<br>
<font size="3">Is it compulsory to put again the atom names at the end of the bonds, angles and dihedrals? And also why the values </font></font><font size="2">0.125 418400.0 <font size="3">need to be types twice? PLease help me out. Thanking you in advance.<br>
<br>
Rahul Karyappa</font><br>
</font><font size="2"><br>
</font>
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