[gmx-users] Re: Energy Drift in Gromacs 4.0

Even if a system is not well equilibrated (but not so far from equilibrium) ,energy should be conserved in NVE ensemble. Try to lower the nstlist from 10 to 1 i.e. renew every time the neighbourlist. In systems I have studied, that is the key that improve much more energy conservation. It works

[gmx-users] buckingham & pairs

I'm trying to use the Buckingham potential in my simulation. First, I've selected [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 2 2 no 0.00.0 and then in atomtype I've put A,B,C as needed by that potential. But I have some p

[gmx-users] trr format file

Dear GMX users, I want to use an external program to analyze gromacs .trr trajectory files. I use FORTRAN. Can you indicate what is the FORMAT file of a .TRR file? Thank you ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org