[gmx-users] modify bondfree.c and recompile

[David van der Spoel]

He, Yang wrote:
> Hi Jian,
> 
> Do you also need to change the source code to get a new potential function? I am also engaged in this job. DO you have any experience about this job?
> 
> 
You can use tables for bonded potentials as well, without changing any code.

> Regards,
> 
> Yang
> ________________________________________
> From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] On Behalf Of Jian Zou [jianzou at gmail.com]
> Sent: Tuesday, October 21, 2008 7:24 AM
> To: gmx-developers at gromacs.org; gmx-users at gromacs.org
> Subject: [gmx-users] modify bondfree.c and recompile
> 
> Hi,
> 
> If I only change some functional form in bondfree.c (the number of
> parameters are kept the same), can I just do "make mdrun" and "make
> install-mdrun" to recompile from the source?
> 
> I cannot find the dependency between the source files and the Gromacs
> utilities (grompp and mdrun).
> 
> I compare the tpr file generated before and after the change and they
> are the same. Therefore it seems to me that grompp does not read the
> formulation of bonded interactions, am I right?
> 
> Thank you very much for the reply.
> 
> 
> Regards,
> 
> Jian
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
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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