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???
merc
in this case, yes. which ff did you use?
can you contribute the rtp and hdb entries?
--
David.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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