| commit | b875ad12ad1f422819bf3fab71498ff68d3b8abe | |
| author | Christian Wennberg <christian.wennberg@scilifelab.se> | |
| Fri, 13 Dec 2013 10:49:56 +0000 (13 11:49 +0100) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Fri, 28 Mar 2014 23:29:51 +0000 (29 00:29 +0100) | ||
| tree | 695cc2e3be3b3c0bf298722dda66cea5aa736561 | treesnapshot (tar.gz zip) |
| parent | d74225762821f9cf72f0218fdec61da130cf28a9 | commitdiff |
New VDW kernel flavour for LJ-PME and updated group kernels
Group-scheme LJ-PME now calculates the same properties as Verlet-scheme
The previous group kernels implemented the non-bonded interactions
as described in J. Chem. Theory Comput., 2013, 9 (8), pp 3527–3537,
These are now updated to subtract the grid contribution in real
space, which corrects for any difference in the reciprocal-space
part from the use of approximate LJ parameters.
Group kernels + LJ-PME now supports modifiers
Added a new interaction type "LJEwald" which is used in the
group scheme for simulations with LJ-PME.
Change-Id: I4c9394381bf813082afe1fdbc168659de2412da6
Group-scheme LJ-PME now calculates the same properties as Verlet-scheme
The previous group kernels implemented the non-bonded interactions
as described in J. Chem. Theory Comput., 2013, 9 (8), pp 3527–3537,
These are now updated to subtract the grid contribution in real
space, which corrects for any difference in the reciprocal-space
part from the use of approximate LJ parameters.
Group kernels + LJ-PME now supports modifiers
Added a new interaction type "LJEwald" which is used in the
group scheme for simulations with LJ-PME.
Change-Id: I4c9394381bf813082afe1fdbc168659de2412da6
156 files changed: