[gmx-users] gromacs on GPU

James Starlight jmsstarlight at gmail.com
Tue Jan 8 15:22:20 CET 2013

So could someone provide me more about gpu-accelerated MD implemented
in the 4.6 gromacs ? Does it require openMM (what version is supported
for that gromacs release ?) installed? By the way at present time I
force with the problem of compilation 4.1.1 openMM (i need to compile
openMM because of cuda-5.0 ). If someone have done it (openMM 4.11
+cuda 5.0 + gromacs-4.5 for lattest geforces) please let me know.


2013/1/7 James Starlight <jmsstarlight at gmail.com>:
> Hi Szilárd!
> As I understood you correctly gromacs-4.6 have specific algorithm
> (independent on openMM?) for gpu-based calculations havent ? If it
> true how I should compilate such new gpu-based gromacs? In the
> gromacs-4.6-beta-3 folder I've found instructuon for the standart
> installation via cmake
> James
> 2013/1/7 Szilárd Páll <szilard.pall at cbr.su.se>:
>> Szilárd

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