[gmx-users] Re: why no. of atoms doesn't match?

This error means that your .pdb file contains less then you think it does. Make sure that it has the right number of each kind of molecule(make sure no SOL were accedently deleted). Also another source may be the hydrogen atoms, make sure they were not left out in makint your new .pdb -- View th

[gmx-users] muliple GPU crash

I have installed gromacs 4.6.1 on my cluster with dual GTX 670's. The system works well and fast utilizing both GPUs, but as soon as the simulation crashes or i choose to stop it mid-run, my cluster crashes hard needing a manual reboot. I have twice reinstalled it to insure there were no installa

[gmx-users] Quadro FX 5800 incompatible?

I have recently installed version 4.6.1. The installation was successful with all of the prerequisites, however mdrun tells me that the Quadro FX 5800 is incompatible even though it is listed on the site as compatible. 1 GPU detected: #0: NVIDIA Quadro FX 5800, compute cap.: 1.3, ECC: no, st

[gmx-users] pull code absolute reference

Hello, i am having trouble using the pull options in gromacs 4.0.4. i am simply trying to move a protein from the top of the box to a certain point in the center. i have had no luck using a constant pulling or umbrella pulling the error i receive is: "You are using an absolute reference