Dear All,
I would like to simulate a micelle in the water with Amber16, and there is a sulfur atom(S) in my micelle molecules. When I used leap and sourced leaprc.GLYCAM_06j_1, I got these errors:
> check DSM
Checking 'DSM'....
Checking parameters for unit 'DSM'.
Checking for bond parameters.
Could not find bond parameter for: Cg - Ss
Could not find bond parameter for: Ss - Ss
Could not find bond parameter for: Ss - Cg
Checking for angle parameters.
Could not find angle parameter: Cg - Cg - Ss
Could not find angle parameter: Cg - Ss - Ss
Could not find angle parameter: Ss - Cg - H1
Could not find angle parameter: Ss - Cg - H1
Could not find angle parameter: Ss - Ss - Cg
Could not find angle parameter: Ss - Cg - Cg
Could not find angle parameter: Ss - Cg - H1
Could not find angle parameter: Ss - Cg - H1
There are missing parameters.
Unit is OK.
¡®Ss¡¯ is the sulfur atom in the .mol2 file of a single micelle molecule(.mol2 file generated by antechamber). Does it mean the GLYCAM force field not support the sulfur atom type? If yes, how could I add it or other ways to fix it?
Any suggestions would be greatly appreciated. Thank you in advance!
All the best,
Wu Meng
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jul 21 2017 - 05:30:03 PDT
