[gmx-users] How to use ambconv package...
tomas.kubar at uochb.cas.cz
Fri Jun 18 13:05:58 CEST 2004
david.evans at ulsop.ac.uk wrote:
> Hi, Tomas,
> Are you using ambconv regularly?
Yes. Predominantly for isolated bases and DNA duplexes.
> I managed to get it working, but was
> slightly concerned that the energies between AMBER and Gromacs did
> not agree so well (~1% difference for isolated DNA duplex, ~10% for
> VdW in a solvated DNA duplex), compared to Filip Ryjacek's stated
> accuracy of 0.01%. I was wondering if you had managed to get better
I did not test it as properly as you did, I guess. Could you desribe
your tests in more detail to make me able to reproduce them? I suppose
you are talking about interaction energy..
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