[gmx-users] Problems with OPLS topology files

[Goran Krilov]

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: goran.krilov at bc.edu
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
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before  
> posting!
> Please don't post (un)subscribe requests to the list. Use the www  
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080305/5de65d87/attachment.html>