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michal kolar

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02/10/2011

09:24 AM GROMACS Bug #699 (Closed): strange behaviour of double precision grompp with amber ff
i've experienced a buggy behavior of the double precision compiled grompp.
for the protein topology, where is no a...

10/25/2010

09:03 AM GROMACS Bug #599: mdrun minimization crashes with GBSA / HCT and virtual site
thank you, apparently the error was on my side. i didn't think over the gb parameters for charged vsites.
i'm trying ...

10/21/2010

09:40 AM GROMACS Bug #599: mdrun minimization crashes with GBSA / HCT and virtual site
Created an attachment (id=562)
input top
i use a kind of amber ff03 and gaff mixture which i convert from amber with...
04:12 AM GROMACS Bug #599: mdrun minimization crashes with GBSA / HCT and virtual site
Created an attachment (id=561)
input mdp
04:11 AM GROMACS Bug #599: mdrun minimization crashes with GBSA / HCT and virtual site
Created an attachment (id=560)
input gro

10/20/2010

12:30 PM GROMACS Bug #599 (Closed): mdrun minimization crashes with GBSA / HCT and virtual site
Created an attachment (id=559)
crashing topology
dear developers,
i minimize protein-ligand complex with gbsa/htc so...

10/29/2008

04:42 PM GROMACS Bug #244 (Closed): mdrun memory error
Created an attachment (id=309)
tpr of structure, which causes mdrun crash
I downloaded gromacs 4.0 official release,...

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