new SNAP potential for W

2017-02-21 15:49:21 -07:00
parent cb982f2f28
commit 1cd4c48ccc
98 changed files with 13326 additions and 1081 deletions
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@ -2246,7 +2246,11 @@ void FixGCMC::update_gas_atoms_list()
        double com[3];
        com[0] = com[1] = com[2] = 0.0;
        group->xcm(molecule_group,gas_mass,com);
-        comx[imolecule] = com[0];
+
+	// remap unwrapped com into periodic box
+	
+	domain->remap(com);
+	comx[imolecule] = com[0];
        comy[imolecule] = com[1];
        comz[imolecule] = com[2];
      }