[gmx-users] LJ parameters
lindahl at stanford.edu
Tue Jul 23 20:09:58 CEST 2002
Pedro Alexandre de Araujo Gomes Lapido Loureiro wrote:
>>>I wish to simulate a DPPC bilayer, using the GROMOS96 45a3 LJ parameters for
>>>CH2/CH3 of the lipid tails (CL2/CL3).
>>Be warned that Alex de Vries in Groningen has tested this, and the
>>Gromos96 force field
>>still results in much too low areas/lipid, even with the new tail
>Yes, I know that :( , but I am using non-zero surface-tension to "circumvent"
>this weakness in the forcefield.
>>1. If an interaction is given explicitly in the [ pairs ] (1,4) or [
>>nonbond_params ] (normal interactions),
>> that value will always be used.
>Even if I say "generate pairs=yes" bearing in mind those pairs not included in
>the [pairs] section?
Yes, the explicitly listed interactions override the generated ones.
Just comment out the ones
you don't want if that's a problem.
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