Re: [gmx-users] Error when try obtain protein energies instead of system energies

2011-11-21 Thread Mark Abraham
On 22/11/2011 3:34 PM, Rodrigo Faccioli wrote: I believe I understood my mistake. In my compute_energy.mdp file, the value of nstep was zero. However, it is necessary to set to 1. Yes, but that does not affect the system-size mismatch between run input file and trajectory file. Mark I'll

Re: [gmx-users] Error when try obtain protein energies instead of system energies

2011-11-21 Thread Rodrigo Faccioli
I believe I understood my mistake. In my compute_energy.mdp file, the value of nstep was zero. However, it is necessary to set to 1. I'll make others testes to evaluate my changes. -- Rodrigo Antonio Faccioli Ph.D Student in Electrical Engineering University of Sao Paulo - USP Engineering Schoo

RE: [gmx-users] Error when try obtain protein energies instead of system energies

2011-11-21 Thread Dallas Warren
The error message is stating that your .trr file only has 390 atoms in it, where as the .tpr file has 20524. Those need to match. Where you have made the error, tried to see it, but with all the full paths in your command lines makes it difficult to see what the actually commands are. Look at