RE: [gmx-users] compiling problem

No, even I do not use mpi , the error is still there. Regards Yuguang From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Yang Ye Sent: Wednesday, September 16, 2009 2:34 PM To: Discussion list for GROMACS users Subject: Re: [g

[gmx-users] some questions about the tabulated interaction functions

Dear GMXers, by looking through the manual, I find that the tabluated interaction functions seem very flexible for performing MD simulations. But some questions puzzle me too much: for bonded interactions, as for bonds, angles, dihedrals, the f'(x) are the derivations of f(x) respective

[gmx-users] Large fluctuation of protein temperature with nose hoover thermostat

Hi gromacs experts, For my simulations of peptide (8 AA) in water (5100, SPC/E) and with 1 Cl- i use the Nose-Hoover Thermostat to simulate in NVT ensemble. Since i am a beginner with GROMACS, i have a question with the tau_t parameters Parameters i used I ; Temperature coupling is on tcoupl