[gmx-users] Directional calculation Sg and Potential

Paymon Pirzadeh ppirzade at ucalgary.ca
Mon Apr 19 17:16:03 CEST 2010

This is the second time I am sending this message.
I have a protein which has a few Thr residues on one side of itself. I
would like to know how should I setup mt index file and use which
GROMACS tools to calculate potential energy and Sg of water molecules
that only face these residues as a function of space coordinate such as
z (not radial coordinate r), assuming I want my Thr residues be at the
z=0 of the profile of Sg vs. z or PE vs z.
Thanks for your helps. 


More information about the gromacs.org_gmx-users mailing list