[gmx-users] How to get a compressed pull force output from SMD simulation ?

[Agnivo Gosai]

Dear Users,

I use GROMACS to do SMD simulation. I have the pullf.xvg file , but it is
very large. I also have the smd.xtc file. I have used it to calculate the
COM separation distance between the two pulled groups.

I want to plot force vs COM separation.

Can I calculate the pull force from the .xtc file so that the pull force
and the COM separation are of same vector lengths? or do I need to add
something to my .mdp file to be able to do  it ? Like , nstfout ??

I did not download the trr file from the cluster as it is very huge !

Kindly help please.



Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.