[gmx-users] lipid.itp and grompp

Berk Hess gmx3 at hotmail.com
Fri Apr 12 11:05:37 CEST 2002


I have not seen the lipids.itp file, so I can't tell what is
wrong exactly.
But a problem occurs when an [ atomtypes] directive is placed
after a [ nonbonded_params ] section. All the parameters in
the [ nonbonded_params ] section above the [ atomtypes] directive
will be overwritten by parameters generated by the standard
combination rule.
I fixed this problem in the grompp for the 3.1.3 release.
The new grompp will parse lipids.itp correctly and gmxcheck
can show all the parameters that have changed.


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