On Thu, Jul 21, 2016, Xiaoliu Zhang wrote:
>
> I'm trying to do a simulation on methyl esters in methanol at different
> temperatures in amoeba force field, but I can't find any atom type for
> esters.
>
> I'm using amoeba09.prm, can somebody advise me on which atom type to choose?
You generally need to assemble your system using Tinker, then convert that
to Amber format. See if Tinker will give you atom type assignments, or
check Pengyu Ren's web page for information on how to get amoeba parameters
for molecules that Tinker doesn't already know about.
....dac
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Received on Fri Jul 22 2016 - 05:30:03 PDT
