[gmx-users] Invalid T coupling input: 1 groups, 2 ref_t values and 2 tau_t values

[Justin A. Lemkul]

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

========================================