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Henry David

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08/09/2006

01:18 AM GROMACS Bug #95: Problems with parallel PME and forces
(In reply to comment #14)
Ok! Thanks!!
03:18 PM GROMACS Bug #95: Problems with parallel PME and forces
Created an attachment (id=49)
pdb, topology, mdin, and forces of Water box of 512 water molecules
In this example yo...

08/08/2006

12:21 AM GROMACS Bug #95: Problems with parallel PME and forces
Thanks David and Berk for the quick response.
I performed the changes and that solved the problem of the forces betwe...
03:57 PM GROMACS Bug #95: Problems with parallel PME and forces
I have just compiled with fftw-3.1.2 and the problem is still there. The results
are the same.

08/07/2006

11:17 PM GROMACS Bug #95: Problems with parallel PME and forces
I am using fftw2. I also compiled gromacs with a couple of MPI packeges and
obtained the same result. Besides printin...
11:09 PM GROMACS Bug #95: Problems with parallel PME and forces
Created an attachment (id=48)
pdb file of a Cl and Na ion
11:08 PM GROMACS Bug #95: Problems with parallel PME and forces
Created an attachment (id=47)
topology
09:56 PM GROMACS Bug #95: Problems with parallel PME and forces
Created an attachment (id=46)
md input file
02:29 AM GROMACS Bug #95 (Closed): Problems with parallel PME and forces
I created a system composed by two negative charges. I added a print statement
in the update algorithm. Then I compi...

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