Re: [gmx-users] Differences in the bonded potentials in 3.3.2 vs. 3.3.1

Amadeu wrote: I used the same trp file for both runs, which was created with 3.3.1. I also tried by creating the trp with the respective grompp version and the same output resulted. There were no errors or warnings when I ran grompp to create the trp file. OK, in that case please submit a

[gmx-users] Differences in the bonded potentials in 3.3.2 vs. 3.3.1

I used the same trp file for both runs, which was created with 3.3.1. I also tried by creating the trp with the respective grompp version and the same output resulted. There were no errors or warnings when I ran grompp to create the trp file. Amadeu >* *>* My student and I have been tryi

Re: [gmx-users] Differences in the bonded potentials in 3.3.2 vs. 3.3.1

submitting a bugzilla entry could be helpful in examining this case. On 11/17/2007 4:45 AM, Amadeu wrote: My student and I have been trying the latest Gromacs version (3.3.2) for the simulation of a CNT. We noticed that the bonded energies calculated with 3.3.2 are quite different compared to

Re: [gmx-users] Differences in the bonded potentials in 3.3.2 vs. 3.3.1

Amadeu wrote: My student and I have been trying the latest Gromacs version (3.3.2) for the simulation of a CNT. We noticed that the bonded energies calculated with 3.3.2 are quite different compared to those from 3.3.1 (see resulting output below). Has anyone observed similar results? Was an

[gmx-users] Differences in the bonded potentials in 3.3.2 vs. 3.3.1

My student and I have been trying the latest Gromacs version (3.3.2) for the simulation of a CNT. We noticed that the bonded energies calculated with 3.3.2 are quite different compared to those from 3.3.1 (see resulting output below). Has anyone observed similar results? Was anything changed in 3.3