diff --git a/gromacs/tests/interface/000_noconfig/nocvconfig.mdp b/gromacs/tests/interface/000_noconfig/nocvconfig.mdp new file mode 100644 index 000000000..1e596e904 --- /dev/null +++ b/gromacs/tests/interface/000_noconfig/nocvconfig.mdp @@ -0,0 +1,56 @@ +;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 diff --git a/gromacs/tests/interface/000_noconfig/run.sh b/gromacs/tests/interface/000_noconfig/run.sh new file mode 100755 index 000000000..adef2125f --- /dev/null +++ b/gromacs/tests/interface/000_noconfig/run.sh @@ -0,0 +1,15 @@ +# -*- 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