Re: [gmx-users] Potential energy of a single amino acid residu

Tom Venken wrote: Mu-Z Coul-SR:r_8-r_8 LJ-SR:r_8-r_8 LJ-LR:r_8-r_8 Coul-14:r_8-r_8 LJ-14:r_8-r_8 Coul-SR:r_8-rest LJ-SR:r_8-rest LJ-LR:r_8-restCoul-14:r_8-rest LJ-14:r_8-restCoul-SR:rest-rest LJ-SR:rest-rest LJ-LR:rest-rest Coul-14:rest-rest LJ-14:rest-re

Re: [gmx-users] Potential energy of a single amino acid residu

I get the following list: Angle Proper-Dih. Ryckaert-Bell.LJ-14 Coulomb-14LJ-(SR) LJ-(LR) Coulomb-(SR) Coul.-recip. Potential Kinetic-En. Total-Energy Temperature Pressure-(bar)Box-X Box-Y Box-Z

Re: [gmx-users] Potential energy of a single amino acid residu

Tom Venken wrote: Hello, I am trying to calculate the potential energy of an individual amino acid and its interaction energy with the rest of the protein. I have found another user with a similar problem: http://www.gromacs.org/pipermail/gmx-users/2007-May/027114.html so I tried to follow th

[gmx-users] Potential energy of a single amino acid residu

Hello, I am trying to calculate the potential energy of an individual amino acid and its interaction energy with the rest of the protein. I have found another user with a similar problem: http://www.gromacs.org/pipermail/gmx-users/2007-May/027114.html so I tried to follow the same procedure