From 8a78b4071aa132b68e6e2e649cacb676a532fa9b Mon Sep 17 00:00:00 2001 From: Massimiliano Bonomi Date: Fri, 5 Apr 2024 15:06:52 +0200 Subject: [PATCH] faster GROMACS --- user-doc/tutorials/a-master-ISDD-2.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/user-doc/tutorials/a-master-ISDD-2.txt b/user-doc/tutorials/a-master-ISDD-2.txt index e12a069698..79941e9255 100644 --- a/user-doc/tutorials/a-master-ISDD-2.txt +++ b/user-doc/tutorials/a-master-ISDD-2.txt @@ -178,7 +178,7 @@ This default choice should be reasonable for most applications. Once your `plumed.dat` file is complete, you can run a 10-ns long metadynamics simulations with the following command: \verbatim -gmx_mpi mdrun -s topol.tpr -nsteps 5000000 -plumed plumed.dat +gmx_mpi mdrun -s topol.tpr -nsteps 5000000 -plumed plumed.dat -ntomp 1 \endverbatim During the metadynamics simulation, PLUMED will create two files, named `COLVAR` and `HILLS`.