[gmx-users] rvdw and dispersion correction for amber99sb

Mark Abraham Mark.Abraham at anu.edu.au
Tue Aug 21 07:13:27 CEST 2012

On 21/08/2012 2:30 PM, Yun Shi wrote:
> Hello all,
> I am simulating protein-ligand complex with amber99sb force field in
> TIP3P water. What would be a reasonable value rvdw? I  saw someone
> uses 1.0, and I did not find any abnormality when using 1.4 nm for
> rvdw, but where can I find the right reference?

It's cited in the GROMACS manual. Of course, you read it, and reports of 
similar studies others did with the force field before choosing 
it,right? :-)

> And is this force field parameterized with or without dispersion
> correction? (Better to turn it on or off?)

Generally, one should follow the parametrization strategy, unless/until 
someone shows that observables relevant to yours are unaffected or 
improved by a change.


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