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: [EMAIL PROTECTED] [EMAIL PROTECTED] On Behalf Of Jian Zou [EMAIL
PROTECTED]
Sent: Tuesday, October 21, 2008 7:24 AM
To: [EMAIL PROTECTED]; [email protected]
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
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