[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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