[gmx-users] About conformation choice for Umbrella sampling
vidhya sankar
scvsankar_agr at yahoo.com
Tue Dec 20 17:55:27 CET 2011
Dear justin , i regret inconvenience in the previous mail
Instead of taking PDB based on g_dist over all frames Can i choose various .gro files for doing umbrella sampling based on the pullf.xvg . file
In that file plot of force Vs time is available. i am selecting the PDBs from near maxima of force time profile curve to time of major structural change .
in my case Example ( 120ps to 380ps)
can i use those PDBs for Umbrella sampling othewise should i not consider time for umbrella sampling?
I am expecting your valuable reply
Thanks in Advance
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