If ff-opt setup is given an xyz with a numerical name, e.g. 1.xyz, the resulting setup.leap file will cause tleap to crash. This is because it tries to set 1 = loadmol2 . . . which is not a valid leap command. Could be fixed by appending a character to numerical names. Or one could just use descriptive names.
If ff-opt setup is given an xyz with a numerical name, e.g. 1.xyz, the resulting setup.leap file will cause tleap to crash. This is because it tries to set
1 = loadmol2 . . .which is not a valid leap command. Could be fixed by appending a character to numerical names. Or one could just use descriptive names.