[gmx-users] path sampling methods in gromacs

Hello: Are there any path sampling methods in Gromacs? I mean similar to NudgedElastic Band (NEB), where one has two endpoints and wishes to infer the intermediate'transition' states. CheersAnthony Manson Ph.D. -- Gromacs Users mailing list * Please search the archive at

[gmx-users] question about g_sas: dgSolv

Hello: In the tool g_sas, what are the units of the dgSolv value that is output. The plot in which they occur says that the units are nm squared (seems strange to me). If this is true, how can one convert (ie. what is the conversion factor?) the values to KJ/mol, or is this already done

[gmx-users] computation of energy for energygrps + problem using g_enemat

Hello: energy for energygrps:I am trying to estimate the polar solvation energy of a 76 residueprotein at standard conditions. I am using the gromacs 4.5.3 dp release. I have set up a simulation with the solvated (using spce water) protein.I have defined two energygrps: Protein SOL in the *.mdp