Rongliang Wu wrote:
hello,gmx-users
yes! thanks david!!
where and how the cross terms, like bond-bond and bond-angle cross
potential terms, designated in the parameter file.
the mannual had these potential functions but i don't know how to
switch it off, so as to make the parameter for my system
the same with those in literature.
not sure I understand what you mean. best thing to try is to write a
topology file, run grompp and then with gmxdump -s topol.tpr | less you
check whether the parameters are interpreted correctly by grompp.
these functions have not been excessively tested, so please compare
results carefully!
regards!
thanks!
Rongliang Wu
[EMAIL PROTECTED]
2006-09-12
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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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