[gmx-users] opls parameters

TJ Piggot t.piggot at bristol.ac.uk
Sun Dec 3 04:57:56 CET 2006

Sorry i'm probably being a bit slow, but i can't see where the "bond-type" 
atom names/types don't correspond with the opls-xxx names from the 
ffoplsbon.atp and ffoplsbon.rtp files for use with the ffoplsbon.itp file 


--On 03 December 2006 14:39 +1100 Mark Abraham <mark.abraham at anu.edu.au> 

>> Hi,
>> 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
>> ffoplsbon.itp?
> Yeah, that's what I thought, but the second field in the nb.itp is
> "bond-type" and doesn't correspond like you'd think they might.
> Mark
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TJ Piggot
t.piggot at bristol.ac.uk
University of Bristol, UK.

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