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?
Cheers
Tom
--On 03 December 2006 08:23 +1100 Mark Abraham <[EMAIL PROTECTED]>
wrote:
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
[EMAIL PROTECTED]
University of Bristol, UK.
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