[gmx-users] norleucine topology
David van der Spoel
spoel at xray.bmc.uu.se
Sun Aug 20 13:38:07 CEST 2006
merc mertens wrote:
> dear list,
> to get a topology for norleucine i combined parameters from LEU (N,CA,CB, plus H´s, C, O) and MET (CG, CE, plus H´s). to get CD and its H´s i took parameters from MET CG as well. finally i adjusted the charges of CG and CD to get a residue topology with zero charge. can it be that easy???
in this case, yes. which ff did you use?
can you contribute the rtp and hdb entries?
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
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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