[gmx-users] GBSA + infinite cutoff + GPU in GMX5?

Sandeep Somani ssomani at gmail.com
Tue Aug 5 21:10:15 CEST 2014


Based on the documentation (
http://www.gromacs.org/Documentation/Cut-off_schemes), it seems that, with
GMX 5, GBSA implicit solvent simulations with infinite cutoff (rcoulomb =
0, rvdw = 0, pbc = no) cannot be done on GPUs. Is that right?

For CPU simulations I am quite happy with 4.6.5!


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