[gmx-users] REMD protein-ligand separation

Iakov Polyak yapolyak at gmail.com
Wed Jan 7 19:14:10 CET 2009

Dear David,
Did you also use "-ur compact" in trjconv command? It must help if you use
dodecahedron or octahedral geometry..

I also noticed that in 3.3.3 version one should use -pbc mol (not -pbc
whole) parameter, but in 3.3.1 I'm using "-pbc whole -ur compact" in 3.3.1..

Sorry if it didn't help.


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