[gmx-users] impropers in Gromacs and acepype tool
jalemkul at vt.edu
Thu Mar 6 23:54:52 CET 2014
On 3/6/14, 5:40 PM, Chetan Mahajan wrote:
> Thanks, Justin. I do not have AMBER parameter set or .rtp file. I have just
> one .top file which contains topologies and parameters. Just curious: where
> to get Amber parameter set from?
If you have Gromacs, you have these parameters. Look in the /share/gromacs/top
subdirectory of your Gromacs installation. The manual describes the contents of
all the files.
> On Thu, Mar 6, 2014 at 4:25 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> On 3/6/14, 5:16 PM, Chetan Mahajan wrote:
>>> I just wanted to check the order of atoms in a improper in gromacs input
>>> file *.top. According to urea example on page 137 ( section 5.7)of manual
>>> 4.6.4, order of i,j,k,l atoms in improper always starts with central atom,
>>> whereas that in a *.top file generated with acepype lists i,j,k,l order
>>> improper in formate ion as H O C O. Central atom at third position. Is
>>> right or bug in the tool acepype?
>> It's right. The example in the manual is for Gromos force fields. You
>> should look at the actual .rtp files for the AMBER parameter set you're
>> trying to use. Suffice it to say that different atom orders are supported,
>> because the Gromacs machinery (specifically pdb2gmx) knows how to deal with
>> lots of stuff based on bonded geometry.
>> Justin A. Lemkul, Ph.D.
>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 601
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>> Gromacs Users mailing list
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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