zzhwise1 wrote:
hi all
my system is lb film of 36 c14cooh long chains! my gro and itp wrote
correctly,but when i used the l-bfgs to minimize the system ,the grompp
show invalid order "moleculetype",when use the MD ,it showed the atom
number in gro not the same as in itp?
is it my mdp's wrong?
no, the topology.
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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
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