biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 76dce25) | patch
Use random water removal in gmx solvate
authorKevin Boyd <kevin.boyd@uconn.edu>
Thu, 27 Jun 2019 01:57:48 +0000 (21:57 -0400)
committerMagnus Lundborg <magnus.lundborg@scilifelab.se>
Thu, 27 Jun 2019 13:01:57 +0000 (15:01 +0200)
commit41fa98d4be779835c9b5851e8ae59a2e69a56598
treeabed74461bf0ab0937bd02da5522d0bdadc3dd5ctree | snapshot
parent76dce253e7d90499b4339fbfb340fd5510b558a3commit | diff
Use random water removal in gmx solvate

Given a number of solvent molecules to remove, gmx solvate
previously used a striding selection. This patch addresses a
TODO to use random selection

Change-Id: Icb065d61349a55b816337fa49470050eac194aa9
src/gromacs/gmxpreprocess/solvate.cpp diff | blob | history
Local GROMACS mirror with custom stuff