spoel at xray.bmc.uu.se
Tue Feb 11 20:16:22 CET 2003
On Tue, 2003-02-11 at 16:51, Nguyen Hoang Phuong wrote:
> Dear All,
> have anyone tried to include CHARMM into GROMACS? We have been converting
> CHARMM forcefield and next step is to add the subroutine for Urey-Bradley
> to the GROMACS program. I would like to start by adding a code to the
> force.c subroutine, is it the right way?
You want to put the code in bondfree.c. Copy the header+code from e.g.
the morse routine. If you think you have it working it can be put in the
real code base. Would you mind continuing this thread on the developers
Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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://xray.bmc.uu.se/~spoel
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