[gmx-users] Software for ESP fitting

Vasilii Artyukhov darth.vasya at gmail.com
Mon Sep 8 12:16:18 CEST 2008


2008/9/8 David van der Spoel <spoel at xray.bmc.uu.se>

> Vasilii Artyukhov wrote:
>
>> Hi gmx-users,
>>
>> Sorry for a not-strictly-GROMACS-related question, but could someone
>> suggest a program I could use to fit atomic charges to quantum chemistry
>> results?
>>
>>  antechamber.


Thanks for a quick response, but does it accept anything except Gaussian
output files as input for RESP? I wonder if I could use cube files for the
procedure...


 Thanks in advance,
>> Vasilii
>>
>>
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>
>
> --
> David van der Spoel, Ph.D., Professor of Biology
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