[gmx-users] Temperature decreasing with NVE MARTINI lipid simulation

[Michael Lerner]

Hi,

I want to run some MARTINI DPPC/water simulations using the microcanonical
(NVE) ensemble.

I ran a long NVT simulation to make sure things were fully equilibrated.
Then I took the .gro file as input and removed the temperature/pressure
coupling options from my .mdp file. I also removed the
center-of-mass-removal options. Unfortunately, the temperature decreases
rather quickly from 323K to below 200K. I've included my .mdp file below. Is
there something obviously wrong with it? If not, are there other things I
should try?

Thanks,

-Michael

P.S. I recently changed the email address that I use to subscribe to
gmx-users. My apologies if this gets sent to the list twice as part of that.

Pcoupl = no
DispCorr = No
gen_vel = no
integrator = md
nstvout = 100000
epsilon_surface = 0
nstlog = 2500
nstenergy = 2500
comm_mode = None
xtc_precision = 100
rvdw_switch = 0.9
epsilon_r = 15
nstxtcout = 2500
ewald_rtol = 1e-05
continuation = yes
constraints = none
nsteps = 500000
vdw_type = Shift
tcoupl = no
rlist = 1.2
lincs_warnangle = 30
xtc-grps = Prot
lincs_order = 4
dt = 0.02
tinit = 0.0
coulombtype = Shift
shake_tol = 0.0001
nstlist = 5
rcoulomb_switch = 0.0
morse = no
nstxout = 100000
annealing = no
constraint_algorithm = Lincs
pbc = xyz
rcoulomb = 1.2
compressibility = 5e-5 5e-5
energygrps = Prot SOL
ns_type = grid
nstfout = 0
rvdw = 1.2

-- 
Michael Lerner, Ph.D.
IRTA Postdoctoral Fellow
Laboratory of Computational Biology NIH/NHLBI
5635 Fishers Lane, Room T909, MSC 9314
Rockville, MD 20852 (UPS/FedEx/Reality)
Bethesda MD 20892-9314 (USPS)
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