[gmx-users] problems with opls_

TJ Piggot t.piggot at bristol.ac.uk
Fri Oct 26 10:49:35 CEST 2007


Check out ffoplsaanb.itp

Tom

--On Friday, October 26, 2007 01:05:46 -0700 hhhh huan 
<scottiehuan at yahoo.com> wrote:

> i checked it but the what is the atomtype for opls_064
> for?
> thanks
> --- David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>
>> hhhh huan wrote:
>> > i am a new user of Gromacs and i would like to
>> knoe
>> > the opls for C, =O, and -O in  RCOOR'. i tried it
>> many
>> > times but i still fail to get the proper answer..
>> > thanks
>> if you mean the atomtypes
>> check ffoplsaa.atp
>>
>> >
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>> --
>> David.
>>
> ________________________________________________________________________
>> David van der Spoel, PhD, Assoc. Prof., Molecular
>> Biophysics group,
>> Dept. of Cell and Molecular Biology, Uppsala
>> University.
>> Husargatan 3, Box 596,  	75124 Uppsala, Sweden
>> phone:	46 18 471 4205		fax: 46 18 511 755
>> spoel at xray.bmc.uu.se	spoel at gromacs.org
>> http://folding.bmc.uu.se
>>
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----------------------
TJ Piggot
t.piggot at bristol.ac.uk
University of Bristol, UK.




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