[gmx-users] reg pullf.xvg

Justin A. Lemkul jalemkul at vt.edu
Tue Aug 16 19:10:27 CEST 2011

vidhya sankar wrote:
> Dear Justin, Thank  you fro your previous reply
>                In SMD c an i Compare Profiles (curves) of  pullf.xvg 
> with hydrophobic and Hydrophilic  interaction  Is there is any relation ? 
> it means  will pulling force vary with respect to  nature of interaction 
> between pulling group and fixed group in SMD? Kindly explain

The only way to answer this question is to watch the trajectories.  You cannot 
blindly compare two force-time curves and necessarily expect any relation 
between different systems.  The forces that evolve are path-dependent, so you 
have to watch the trajectories to see what interactions are broken as the 
pulling force is applied.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list