[gmx-users] Fwd: Potential gradient in NVE simulation

[Saumyak Mukherjee]

Dear Users,

Whenever I try to run an NVE simulation in GROMACS, I end up with a
gradient in the potential
​,
 which is undesirable in NVE conditions.

Following is my mdp script:

integrator = md
nsteps     = 1000000
dt         = 0.001
nstxout    = 100
nstvout    = 100
nstenergy  = 100
nstlog     = 5000
nstxtcout  = 0
continuation         = yes
constraint_algorithm = lincs
constraints          = all-bonds
lincs_iter           = 2
lincs_order          = 4
ns_type    = grid
nstlist    = 10
rlist      = 1.6
rcoulomb   = 1.2
rvdw       = 1.2
coulombtype    = PME-Switch
pme_order      = 4
fourierspacing = 0.16
rvdw-switch    = 1.0
vdwtype        = Shift
tcoupl   = no
pcoupl   = no
pbc      = xyz
DispCorr = EnerPres
gen_vel  = no

​Can you kindly suggest what I might be doing wrong or what modifications
are required in this script?​

-- 
Thanks & regards,

*Saumyak Mukherjee*
--------------------------------------
Senior Research Fellow,
Prof. Biman Bagchi's Lab,
Solid State and Structural Chemistry Unit,
Indian Institute of Science,
Bangalore - 560012,
Karnataka, India.
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