[gmx-users] about umbrella sampling

vidhya sankar scvsankar_agr at yahoo.com
Wed Dec 21 16:48:20 CET 2011


Dear Justin, Thank you for your immediate reply amidst of your busy schedule 

                     I  am trying to pull one of  chain of my protein   using umbrella option of gromacs (As did in your website tutorial)  After umbrella  pulling i have extracted all frame of .gro  from .trr files . i am  getting various .gro files.As stated in tutorial i am using g_dist command it shows progression of COM between Chain A(Mobile group)  and Chain_B ( Reference group). i have not used the Perl  script  

using   Distance.xvg files (Obtained as output of g_dist)  Can i select spacing for sampling.?
The above My Assumption is  wright or wrong.?Thanks in advance
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