subject:"\[gmx\-users\] Missing values in enery EDR"

Re: [gmx-users] Missing values in enery EDR

2017-08-23 Thread Mark Abraham

Hi, Check your log file, where it likely says that energy groups are not supported on GPUs. Do a rerun on your traj you want to compute these things. Mark On Wed, 23 Aug 2017 12:08 Sergio Manzetti wrote: > Hi, when running gmx energy on a simulation ouput, I

[gmx-users] Missing values in enery EDR

2017-08-23 Thread Sergio Manzetti

Hi, when running gmx energy on a simulation ouput, I get: --- 1 Bond 2 Angle 3 Proper-Dih. 4 Ryckaert-Bell. 5 Improper-Dih. 6 LJ-14 7 Coulomb-14 8 LJ-(SR) 9 Disper.-corr. 10 Coulomb-(SR) 11 Coul.-recip. 12 Potential 13 Pres.-DC