[gmx-users] how to add topology for a new residue
David van der Spoel
spoel at xray.bmc.uu.se
Fri Apr 25 11:06:01 CEST 2003
On Fri, 2003-04-25 at 23:30, Mr.Sridhar wrote:
> I have a problem in running MD of a protein which has
> PHORBOL-13-ACETATE as a bound ligand. I got a gromacs topology file from
> PRODRG server. But I don't know how to include this topology file in Gromacs
> and run MD.
> I've added the line #include "PRB.itp"
> in the main gromacs forcefield file "ffgmx.itp" but it is not working.
> I'll be happy if anybody can find the procedure for this.
have to put it in topol.top
chapter 5 in the manual
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Dr. David van der Spoel, Dept. of Cell & Mol. 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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