change NUM_CORES

2024-01-10 18:18:31 +08:00
parent a937bd0334
commit 660f741274
2 changed files with 10 additions and 3 deletions
--- a/README.md
+++ b/README.md
@@ -9,3 +9,10 @@ micromamba create -n modeller modeller biopython pymol-open-source biopandas req
 ```

 modeller注册码：`MODELIRANJE``
+
+## test 
+
+```shell
+cp pdb_test/5isz.pdb pdb_gjm/
+gmx_mpi pdb2gmx -f 5isz.pdb -o 5isz.gro -ff amber99sb-ildn -water tip3p -ignh -p topol.top
+```