On Fri, Jul 03, 2015, Robin Jain wrote:
> I want to create e prepin file for Potassium cation.
First, Amber already has K+ files specially calculated for various water
models. See the "Ions" section in the Amber Reference Manual.
Second, if you really do want to create your own, see the atomic_ions.cmd
file in $AMBERHOME/dat/leap/lib. This shows how the Amber libraries were
created in the first place.
> For this i use
> following procedure- First i make a neutral pdb in Gaussian and then
> convert it into .com file using Antechamber as follows-
>
> antechamber -i K.pdb -fi pdb -o K.com -fo gcrt -gv 1 -ge K.resp -nc 1
>
> Then i load this .com file in G09 and calculate job but i got error.
Third, this doesn't make much sense: in a simple force field, the charge on K+
is +1. There is no need to try to calculate RESP charges.
Fourth, saying "i got error" is not a statement that (in general) will
generate much useful help. Providing the exact error message is much more
likely to elicit a helpful response.
...hope this helps...dac
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Received on Fri Jul 03 2015 - 05:30:02 PDT
