vidhya sankar wrote:
Dear justin , i regret inconvenience in the previous mail
I have no experience with PLUMED; I could not comment. I have been extremely
busy lately.
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'm sorry, I have no clear idea what you're even trying to accomplish.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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