Search found 3 matches

by Jerry Ebalunode
Thu Feb 26, 2015 2:55 pm
Forum: OpenMM
Topic: 4 letter residues names parsed as first 3 letters
Replies: 1
Views: 350

4 letter residues names parsed as first 3 letters

The pdb writer module for OpenMM seems not to write the fourth character for residue names that come in four characters. The input files for my studies are in gromacs file formats. For example for mixed lipids DOPE and DOPG are all read in but are written as the same residue name DOP. Have you notic...
by Jerry Ebalunode
Fri Mar 22, 2013 2:59 pm
Forum: OpenMM
Topic: OpenMM 5.0 with Gromacs 4.6.1
Replies: 0
Views: 259

OpenMM 5.0 with Gromacs 4.6.1

Has anyone recently compiled the mdrun-openmm using gromacs 4.6.1 and openmm 5.0 on linux? It seems that gromacs is sort of deprecating support for openmm.
Any guidelines, recently tested and verified to get gromacs 4.6.1 compiled with openmm 5. is welcomed. Thanks.
by Jerry Ebalunode
Tue Jan 17, 2012 9:53 am
Forum: OpenMM
Topic: mulit gpu support
Replies: 2
Views: 390

mulit gpu support

1) Is multi gpu support (i.e. using 2 or more gpus within a node) present in Openmm 4.0?
1a) If so can it be used with Gromacs.
2) If not (i.e. not present in 4.0 release) do you plan to include support for it sometime soon?