[gmx-users] Re: Charge groups II

David van der Spoel spoel at xray.bmc.uu.se
Thu May 16 22:45:27 CEST 2002

On Thu, 16 May 2002, Pedro Alexandre de Araujo Gomes Lapido Loureiro wrote:

>> >I am simulating a DPPC bilayer with PME. When I use charge groups, the
>> program
>> >halts due to LINCS violation. This problem was solved when I began to use
>> >atom-based charges. 
>> >Has anybody experienced similar problems?
>> this seems unrelated. Supply more details to the list.
Still you give no details...

Do you treat the whole head group as one charge group?
Try treating the Choline part as one and the Phosphate part as another.
And take care  with your Lennard Jones cut-off. Short LJ cut-off with
large charge groups gives problems too.

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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