Re: [gmx-users] potential energy of only the protein

sarbani chattopadhyay wrote: hi, I want to get the potential energy of only the protein ie. without that of the water.'g_energy' calculates the energy from the energy file. The groups written for the "energygroups" are 'protein sol'. Is there any way to get the energy only of the protein?

Re: [gmx-users] potential energy of only the protein

Hi, Depends on what you mean by "the potential energy of only the protein". The protein alone in what environment? (And what do you hope this will tell you?) One thing you can do -- assuming this is what you want to do -- is strip out all of the waters and then use mdrun -rerun to evaluate the po

[gmx-users] potential energy of only the protein

  hi, I want to get the potential energy of only the protein ie. without that of the water.'g_energy' calculates the energy from the energy file. The groups written for the "energygroups" are 'protein sol'. Is there any way to get the energy only of the protein? Thanks in advance.