[gmx-users] Umbrella Sampling

rose rahmani rose.rhmn93 at gmail.com
Tue Nov 21 20:36:03 CET 2017


i'm using umbrella sampling and i have some basic questions about it, i
will appreciate you if you help me;

1. for example i've got 2000 conf.gro and i want to choose  38 of them.  i
dont know how choose them eficiently???(The conformations are scanned every
0.1 ps in order to save them with the CM within each of the interval of
width 0.05 nm)

2. where should i implement this " 0.1 ps " >>>what is called in mdp file?
3. how should i know that width is 0.05 between different configurations?

best regards

More information about the gromacs.org_gmx-users mailing list