[gmx-developers] dH/dl variables

Hosek Petr Petr.Hosek at vscht.cz
Tue May 7 12:12:07 CEST 2013


I try to modify GROMACS program with PLUMED extension (for metadynamic simulation) to handle lambda (free energy calculation parameter) as collective variable. I manage to apply modification to control lambda (even multiple lambdas from extended FEP), but i need dH/dl values for lambda driving. I would like to ask which variables contains such values. I have found several possible variables in enerdata_t struct (term,enerpart_lambda, dvdl_nonlin), which may contains dH/dl values, but none of them contains values which are exported to .xvg file.
I would be grateful for any advice in this matter.

Petr Hosek
ICT Prague
Czech Republic

More information about the gromacs.org_gmx-developers mailing list