[gmx-users] opls parameters

TJ Piggot t.piggot at bristol.ac.uk
Sun Dec 3 03:18:33 CET 2006


I don't see why it doesn't all work, can you not just use the 
ffoplsaanb.itp file to map the opls_xxx names to the ones used in 



--On 03 December 2006 08:23 +1100 Mark Abraham <Mark.Abraham at anu.edu.au> 

> Komath Damodaran wrote:
>> Hi All,
>> I am trying to build the itp file for a molecule. I would like to use
>> the opls force field. The ffoplsaa.atp contains the atom types as
>> opls_xxx. But the ffoplsbon.itp which contains the bond-angle-dihedral
>> parameters does not use the opls_xxx convention. Is there a way to
>> identify the bond/angle/torsion parameters of a set of opls_xxx atoms?
> There ought to be a mapping somewhere... ffoplsaanb.itp has opls_xxx and
> then some other stuff, but it doesn't all work... weird.
> Mark
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TJ Piggot
t.piggot at bristol.ac.uk
University of Bristol, UK.

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