Thanks!
I am enclosing the piece of the topology file (2607 is the first line
after the
[dihedrals] heading:
342 97 98 105 3 0.62760 1.88280 0.00000
-2.51040 0.0000 0.0000
342 97 323 324 3 0.00000 0.00000 0.00000
0.00000 0.0000 0.0000
342 97 323 327 3 0.00000 0.00000 0.00000
0.00000 0.0000 0.0000
[ dihedrals ]
; ai aj ak al funct c0 c1 c2
c3 c4 c5
2 5 1 25 1 8.36800 0.00000 -8.36800
0.00000 0.0000 0.0000
1 4 5 6 1 87.86400 0.00000 -87.86400
0.00000 0.0000 0.0000
8 11 7 27 1 8.36800 0.00000 -8.36800
0.00000 0.0000 0.0000
7 10 11 12 1 87.86400 0.00000 -87.86400
0.00000 0.0000 0.0000
36 113 109 110 1 8.36800 0.00000 -8.36800
0.00000 0.0000 0.0000
109 112 113 114 1 87.86400 0.00000 -87.86400
0.00000 0.0000 0.0000
Regards,
------------------------------------------------------------------------
----
Dr. Goran Krilov Tel. (617) 552-8927
Assistant Professor Fax (617) 552-2705
Department of Chemistry E-mail: [EMAIL PROTECTED]
Boston College
Merkert Center, 2609 Beacon St
Chestnut Hill, MA 02467
------------------------------------------------------------------------
-----
On Mar 5, 2008, at 6:11 PM, Mark Abraham wrote:
Goran Krilov wrote:
Hi,
I am trying to build a topology file for a polymer, and I am
receiving
the error: Fatal error:
[ file "pvp.top", line 2607 ]:
Proper Dih. multiplicity can not be perturbed
-8.368000!=0.000000
However, the line in question actually contains the first if
improper dihedral
angles that are defined as propers under the OPLS convention.
Any ideas as to what may be wrong are greatly appreciated.
You've got the formatting of the file wrong. Please include this
line and several lines around it in your post if you want useful
feedback.
Mark
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