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
names.
Tom
--On 03 December 2006 14:39 +1100 Mark Abraham <[EMAIL PROTECTED]>
wrote:
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
[EMAIL PROTECTED]
University of Bristol, UK.
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