[gmx-users] How to use ambconv package...

david.evans at ulsop.ac.uk david.evans at ulsop.ac.uk
Fri Jun 18 14:48:18 CEST 2004

OK, good, that's fairly similar to what I get for an isolated system.
I was also interested in the differences in a periodic solvated
system with smaller cutoffs, perhaps you could try that as well. I'm
guessing that there will be no significant difference to any property
I'm interested in averaging over the course of a simulation, but I'll
need to test that specifically. 
(Thanks to Filip Ryjacek for a great utility, by the way  :))


---- Message from Tomas Kubar <tomas.kubar at uochb.cas.cz> at
2004-06-18 14:22:08 ------
>I compared the single-point energies for a DNA dodecamer. With 
>100-angstrom cut-off, gromacs (both single and double precision)
>+0.3% energy compared to amber. Seems not so bad to me..
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