[gmx-users] Free Energy Integrator Selection

Try running for longer and look at the convergence of the temperatures over time. I suspect that what you are reporting is actually just statistical noise. I am not sure about using the sd integrator and defining multiple temperature coupling groups... If you define the same temperature for

Re: [gmx-users] Free Energy Integrator Selection

Hi there, I am also doing FEP calculations and I am also using sd as integrator. The problem that I am having with this integrator is the temperature coupling (NTP). I am setting the targeted temperature of the system on 300K, for 2 Groups, Protein_and_ligand and Solvent. g_energy gives me 303

Re: [gmx-users] Free Energy Integrator Selection

Fabian Casteblanco wrote: Dear all, I was running free energy calculation for a drug molecule in solvent. First, For [coulomb + vdW] --> [vdW] , I used 'md' integrator For [vdW] --> [none], I was using 'md' but it required me to switch to 'sd' based on this error message: "WARNING: For

[gmx-users] Free Energy Integrator Selection

Dear all, I was running free energy calculation for a drug molecule in solvent. First, For [coulomb + vdW] --> [vdW] ,  I used 'md' integrator For [vdW] --> [none], I was using 'md' but it required me to switch to 'sd' based on this error message: "WARNING: For proper sampling of the (nearly