[gmx-users] angle/distance/position restraints in alchemical free energy calculation

minky son minky0710 at gmail.com
Fri Nov 3 07:00:33 CET 2017

Dear gmx user, 
I’m studying about alchemical free energy calculation.
I have been read some articles about restraints during free energy calculation, they referred the procedure in the article (http://pubs.acs.org/doi/pdf/10.1021/jp0217839).
I tried to search mailing list, but still I couldn’t understand.
The manual said “restraint-lambdas” option only handle dihedral restraints, and the pull code restraints 
How to apply angle/distance/position restraints with respect to lambda? 

Thanks in advance. 

More information about the gromacs.org_gmx-users mailing list