[gmx-users] NVT to NVE ensemble, energy drifting problem
gozdeeergin at gmail.com
Tue Nov 3 17:40:38 CET 2015
Dear Gromacs user,
I did some simulation in NVT ensemble now I need to switch and do some more
simulations in NVE ensemble.
What properties do I need to change in .mdp file to get a good energy
I used the same properties like NVT without temperature coupling but my
potential and kinetic energy drifted a lot.
What should I do prevent this drifting?
Here is my nvt.mdp:
*integrator = md dt =
0.002nsteps = 10000000 ; 20 nsnstxout
= 10000nstvout = 10000nstlog =
10000nstenergy = 10000continuation = no
constraint_algorithm = lincs constraints = all-bonds
lincs_iter = 1 lincs_order = 4 ns_type
= grid nstlist = 5 rlist =
1.2 rcoulomb = 1.2 rvdw =
1.2 coulombtype = PME pme_order =
4 fourierspacing = 0.16 tcoupl =
nose-hoovertc-grps = Systemtau_t =
1.0ref_t = 300Pcoupl = Nopbc =
xyz DispCorr = EnerPres gen_vel =
yes gen_temp = 310 gen_seed =
-1 nstcomm = 10comm-mode =
Linearcomm-grps = System *
For nve, I just make the temperature coupling off and used the same
properties however as I mentioned my energy could not converged in 20 ns.
Thanks in advance
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