aiswarya pawar wrote:
Hi users,
Am trying to run the grimaces gpu version. I receive an error while
doing the nvt step . my nvt.mdp file goes like this=
; VARIOUS PREPROCESSING OPTIONS
title = NVT simulation (constant number, volume and
temperature)
cpp = /lib/cpp
; RUN CONTROL PARAMETERS
integrator = md
dt = 0.002
nsteps = 1250
; OUTPUT CONTROL OPTIONS
nstxout = 0 ; No output, except for
last frame (coordinates)
nstvout = 0 ; No output, except for
last frame (velocities)
nstfout = 0 ; No output, except for
last frame (forces)
nstlog = 1 ; Write every step to
the log
nstenergy = 5 ; Write energies at
every step
nstxtcout = 0 ; Do not write a
compressed trajectory
energygrps = System ; Write energy
information separately for these groups
; NEIGHBORSEARCHING PARAMETERS
nstlist = 5
ns-type = Grid
pbc = xyz
rlist = 0.9
; OPTIONS FOR ELECTROSTATICS AND VDW
coulombtype = PME
rcoulomb = 0.9
epsilon_rf = 54
vdw-type = Cut-off
rvdw = 1.4
; Temperature coupling
tcoupl = Berendsen
tc-grps = System
tau_t = 0.1 0.1
ref_t = 300 300
; Pressure coupling
pcoupl = no
; OPTIONS FOR BONDS
constraints = hbonds
i get an error as "Invalid T coupling input: 1 groups, 2 ref_t values
and 2 tau_t values"
please tell me whats wrong.
Precisely what it says. You specify one group to be coupled (System), but then
provide coupling information for two groups.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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