[gmx-developers] LJ calculation
sadhana at che.iitb.ac.in
Mon Dec 10 19:41:01 CET 2001
modifying the code for LJ calculation may not be trivial but i
would like to look at it to see how difficult it is. Actually i am writing
a set of programs and want to club them together as one. Among the
programs that i am writing LJ calculation is one of them. I would like to
know what logic has been used in classifying atoms into bonded and
non-bonded. I have used one logic which seemed the only one possible to
me,but its becoming too tedious(with many loops,strcmps ifs etc..) .So, i
just wondered if a better alternative to it exists.
Kindly also convey how and from where i can download the code.
> Message: 1
> Date: Wed, 28 Nov 2001 17:13:59 +0530 (IST)
> From: sadhna <sadhana at che.iitb.ac.in>
> To: gmx-developers at gromacs.org
> Subject: [gmx-developers] LJ interaction subroutine
> I want to modify the subroutine used for calculating VdW interactions
> in gromacs. How can i access the code ? I also want to vary LJ parameters
> according to my requirement.
> kindly let me know
> Message: 2
> Date: Wed, 28 Nov 2001 14:13:58 +0100 (CET)
> From: David van der Spoel <spoel at xray.bmc.uu.se>
> To: sadhna <sadhana at che.iitb.ac.in>
> cc: <gmx-developers at gromacs.org>
> Subject: Re: [gmx-developers] LJ interaction subroutine
> On Wed, 28 Nov 2001, sadhna wrote:
> > I want to modify the subroutine used for calculating VdW interactions
> >in gromacs. How can i access the code ? I also want to vary LJ parameters
> >according to my requirement.
> You can download the code, but this bit of it is not trivial. Can you not
> use the table forces instead? The parameters can be varied at will in the
> topology file.
> Groeten, David.
> Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
> Husargatan 3, Box 576, 75123 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
> gmx-developers mailing list
> gmx-developers at gromacs.org
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