[gmx-users] is it my mdp's wrong?

[David van der Spoel]

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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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