[gmx-users] NVT error

[Sotirios Dionysios I. Papadatos]

Sorry for being late and I hope you already found it yourself, but in any case here goes, in tc-grps you use one system HEM, while right below you enter params for two tau-t = 0.1(1) 0.2(2). Although I don't know what you want to simulate but in general you use: Protein(protein + ligands) non-Protein(SOL + ions)

________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Mehreen Jan <mehreen_jan1990 at yahoo.com>
Sent: Friday, February 10, 2017 1:37:09 PM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] NVT error

VNT error:
5.0.7
ff 43A1
error:
Invalid T coupling input: 1 groups, 2 ref-t values and 2 tau-t values


 read from gromacs mail list "Precisely what it says. You specify one group to be coupled (System), but then
provide coupling information for two groups." i have no idea to correct my own NVT and NPT

title           = OPLS Lysozyme NVT equilibration
define          = -DPOSRES      ; position restrain the protein
; Run parameters
integrator      = md            ; leap-frog integrator
nsteps          = 50000         ; 2 * 50000 = 100 ps
dt              = 0.002         ;
; Output control
nstxout         = 5000          ; save coordinates every 0.2 ps
nstvout         = 5000          ; save velocities every 0.2 ps
nstenergy       = 5000          ; save energies every 0.2 ps
nstlog          = 1000          ; update log file every 0.2 ps
; Bond parameters
continuation    = no            ; first dynamics run
constraint_algorithm = lincs    ; holonomic constraints
constraints     = H-bonds       ; all bonds (even heavy atom-H bonds) constrained
lincs_iter      = 1             ; accuracy of LINCS
lincs_order     = 4             ; also related to accuracy
; Neighborsearching
ns_type         = grid          ; search neighboring grid cells
nstlist         = 5             ; 10 fs
rlist           = 1.0           ; short-range neighborlist cutoff (in nm)
rcoulomb        = 1.0           ; short-range electrostatic cutoff (in nm)
rvdw            = 1.0           ; short-range van der Waals cutoff (in nm)
; Electrostatics
coulombtype     = PME           ; Particle Mesh Ewald for long-range electrostatics
pme_order       = 4             ; cubic interpolation
fourierspacing  = 0.16          ; grid spacing for FFT
; Temperature coupling is on
tcoupl          = V-rescale     ; modified Berendsen thermostat
tc-grps         = HEM    ; two coupling groups - more accurate
tau_t           = 0.1   0.1     ; time constant, in ps
ref_t           = 300    300     ; reference temperature, one for each group, in K
; Pressure coupling is off
pcoupl          = no             ; no pressure coupling in NVT
; Periodic boundary conditions
pbc             = xyz           ; 3-D PBC
; Dispersion correction
DispCorr        = EnerPres      ; account for cut-off vdW scheme
; Velocity generation
gen_vel         = yes           ; assign velocities from Maxwell distribution
gen_temp        = 300           ; temperature for Maxwell distribution
gen_seed        = -1            ; generate a random seed
--
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