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Maik Goette

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04/11/2007

03:16 PM GROMACS Bug #120: Severe double precision/virtual sites bug (?)
(In reply to comment #3)
> Is there any news on this bug or can it be closed?
I don't know. I assume, that it is not...

11/16/2006

11:36 AM GROMACS Bug #120: Severe double precision/virtual sites bug (?)
Created an attachment (id=99)
System with modified forcefield and structure/topology file
There is no tpr inside, ca...
11:25 AM GROMACS Bug #120 (Closed): Severe double precision/virtual sites bug (?)
We observed a very strange problem.
We are trying to establish a more physical method to FEP multiple atoms (e.g. a
...

11/08/2006

11:45 AM GROMACS Bug #116: FEP: Proton of OH-Group falls on the oxygen, even if just state A is of interest
Created an attachment (id=98)
Small debugging testsystem
Tripeptide in vacuo with THR-FEP to artificial ALA/LEU-Inte...
11:43 AM GROMACS Bug #116 (Closed): FEP: Proton of OH-Group falls on the oxygen, even if just state A is of interest
I tried to FEP a TYR to PHE by morphing OH-Proton to dummy and OH-Oxygen to
hydrogen. In EM/PR-Run/MD the proton of t...

09/06/2006

03:01 PM GROMACS Bug #105: normal mode analysis
Created an attachment (id=73)
Run input files
03:00 PM GROMACS Bug #105 (Closed): normal mode analysis
A normal mode analysis was made with GROMACS 3.3.1. grompp,mdrun and g_nmeig
were used in double precision.
Two syste...

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