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M. Sandal

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11/11/2010

03:47 PM GROMACS Bug #597: dihedral restraint implementation and documentation
Hi, I just ping to know if someone looked at the issue meanwhile (I've been away from work in the last 20 days).
I a...

10/20/2010

08:12 PM GROMACS Bug #597: dihedral restraint implementation and documentation
I uploaded Ramachandran plots, mdp and top files for a crude test on a glycine tripeptide in vacuum, both with and wi...

10/19/2010

10:19 PM GROMACS Bug #597: dihedral restraint implementation and documentation
Dear Berk,
I admit that I skimmed through the manual now and that my memories on dihedrals are a bit rusty, but I se...
01:49 PM GROMACS Bug #597: dihedral restraint implementation and documentation
Good question. I simply thought that restraints were much easier to implement and modify. I also remember that a pote...
01:02 PM GROMACS Bug #597: dihedral restraint implementation and documentation
Yes, I was thinking some of the same. I am going to set up tests with and without restraints and see/post what I can ...
12:34 PM GROMACS Bug #597: dihedral restraint implementation and documentation
To understand if the problem I am encountering is related to this bug: Is the code functionally the same in 4.0.7 ?

01/08/2010

08:34 PM GROMACS Bug #384: tabulated potentials derivative not interpolated correctly in some cases
Created an attachment (id=416)
incorrect table
08:33 PM GROMACS Bug #384: tabulated potentials derivative not interpolated correctly in some cases
Created an attachment (id=415)
correct table
08:33 PM GROMACS Bug #384: tabulated potentials derivative not interpolated correctly in some cases
Created an attachment (id=414)
rtab as coming from incorrect table
08:33 PM GROMACS Bug #384: tabulated potentials derivative not interpolated correctly in some cases
Created an attachment (id=413)
rtab as coming from correct table

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