[gmx-users] Problems with OPLS topology files

Goran Krilov krilov at bc.edu
Wed Mar 5 20:46:05 CET 2008


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! 

However, the line in question actually contains the first if improper  
angles that are defined as propers under the OPLS convention.
Any ideas as to what may be wrong are greatly appreciated.


Dr. Goran Krilov                    Tel. (617) 552-8927
Assistant Professor               Fax (617) 552-2705
Department of Chemistry     E-mail: goran.krilov at bc.edu
Boston College
Merkert Center, 2609 Beacon St
Chestnut Hill, MA 02467

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