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Add interface test for gromacs 2024 with no config
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jhenin authored and giacomofiorin committed Nov 29, 2023
1 parent 14281bc commit 27d2a13
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56 changes: 56 additions & 0 deletions gromacs/tests/interface/000_noconfig/nocvconfig.mdp
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;Run control
integrator = md
;time step in picoseconds
dt = 0.001
;number of steps
nsteps = 20
;frequency to write coordinates to output trajectory file
nstxout = 1
nstvout = 1
nstfout = 1
;frequency to write energies to log file
nstlog = 1
;frequency to write energies to energy file
nstenergy = 1
nstcalcenergy = 1
;frequency to write coordinates to xtc trajectory
nstxout-compressed = 1

;Frequency to update the neighbor list (and the long-range forces,
;when using twin-range cut-off's).
nstlist = 10
ns_type = grid

;cut-off distance for the short-range neighbor list
rlist = 1.4
cutoff-scheme = verlet



;treatment of van der waals interactions
vdwtype = cut-off
vdw-modifier = Potential-switch
rvdw = 1.2
rvdw-switch = 1.0

;treatment of electrostatic interactions
;coulombtype = Reaction-Field-zero
rcoulomb-switch = 1.0
rcoulomb = 1.2

;Constrain h-bonds with SETTLE
;Match NAMD parameters
constraints = h-bonds
constraint-algorithm = SHAKE

; comm_mode = Angular

; Periodic boundary conditions
pbc = xyz
;Temperature coupling
tcoupl = no
;Velocity generation
gen_vel = no

; Colvars configuration
colvars-active = yes
15 changes: 15 additions & 0 deletions gromacs/tests/interface/000_noconfig/run.sh
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# -*- sh-basic-offset: 2; sh-indentation: 2; -*-

# For GROMACS 2024 with Colvars MdModule

gmx_d grompp -f nocvconfig.mdp -c ../Common/system.gro -p ../Common/system.top -o test.tpr
# Restart tpr
gmx_d convert-tpr -s test.tpr -o test.restart.tpr -nsteps 100


basename=test
options="-ntmpi 1 -ntomp 2"

gmx_d mdrun -s test.tpr -deffnm ${basename} ${options} &> ${basename}.out

gmx_d mdrun -s test.tpr -deffnm ${basename} -noappend -cpi ${basename%.restart}.cpt -colvars_restart test.colvars.state.dat ${options} &> ${basename}.out

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