On Sun, Jun 07, 2009 at 05:35:14PM +0200, Florian Dommert wrote:
> Glad to hear the my help works. Setting the LJ parameters zero for the
> should avoid a further contribution of the LJ part from the defined 1-5
> IA, since they are already present in the nonbonded part of the
> interaction types.
* Borys Szefczyk [2009-06-07 14:12:14 +0200]:
On Sat, Jun 06, 2009 at 02:06:56PM +0200, Florian Dommert wrote:
* David van der Spoel [2009-06-06 08:06:26 +0200]:
The VDW may work, but not differently scaled 1-4 and 1-5 coulomb
interactions.
Where is the matter if I have a [ pairs ] direct
On Sat, Jun 06, 2009 at 02:06:56PM +0200, Florian Dommert wrote:
> * David van der Spoel [2009-06-06 08:06:26 +0200]:
>> The VDW may work, but not differently scaled 1-4 and 1-5 coulomb
>> interactions.
>
> Where is the matter if I have a [ pairs ] directive in the itp file like
> this :
>
>
>
* David van der Spoel [2009-06-06 08:06:26 +0200]:
Florian Dommert wrote:
* Mark Abraham [2009-06-05 10:31:22 +1000]:
Borys Szefczyk wrote:
Dear GROMACS Users,
I would like to use the OPLS force field, but with additional scaling
factor for the Coulomb 1-5 interactions for certain atoms.
Florian Dommert wrote:
* Mark Abraham [2009-06-05 10:31:22 +1000]:
Borys Szefczyk wrote:
Dear GROMACS Users,
I would like to use the OPLS force field, but with additional scaling
factor for the Coulomb 1-5 interactions for certain atoms. More
precisely,
I want to use the standard 0.5 scalin
* Mark Abraham [2009-06-05 10:31:22 +1000]:
Borys Szefczyk wrote:
Dear GROMACS Users,
I would like to use the OPLS force field, but with additional scaling
factor for the Coulomb 1-5 interactions for certain atoms. More precisely,
I want to use the standard 0.5 scaling for Coulomb and LJ 1-4
On Fri, Jun 05, 2009 at 10:31:22AM +1000, Mark Abraham wrote:
> Setting the number of exclusions for a moleculetype to 4, in a forcefield
> with "generate_pairs = yes" and "fudgeLJ = 0.5" will probably see pdb2gmx
> get everything except the 1-5 interactions right. Then you post-process the
> .t
Borys Szefczyk wrote:
Dear GROMACS Users,
I would like to use the OPLS force field, but with additional scaling
factor for the Coulomb 1-5 interactions for certain atoms. More precisely,
I want to use the standard 0.5 scaling for Coulomb and LJ 1-4 interactions
and 0.8 scaling factor for Coulomb
Dear GROMACS Users,
I would like to use the OPLS force field, but with additional scaling
factor for the Coulomb 1-5 interactions for certain atoms. More precisely,
I want to use the standard 0.5 scaling for Coulomb and LJ 1-4 interactions
and 0.8 scaling factor for Coulomb 1-5 interactions. Is th
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