[gmx-users] Re: lipid.itp and grompp

David van der Spoel spoel at xray.bmc.uu.se
Mon Apr 8 14:57:42 CEST 2002

On Mon, 8 Apr 2002, Thad Harroun wrote:

>The best solution is to merge all [*types] sections under one [defualts]
This is the safe option. As pointed out before you should have max 1 of 
each nonbonded, atomtypes and pairtypes.

Grompp apparently is too permissive on this. In the GROMACS 4.0 this will 
be unambiguously resolved (because there will be no grompp anymore...)

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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