On Mon, Aug 09, 2010, setyanto tri wahyudi wrote:
> I've been make prep file for hexane using Antechamber. After that, I make
> force modifications using PARMCHK.
Antechamber was primarily designed for use with the gaff force field. If you
try to use other atom types (or your own), you will have often have
lots of parameters to define yourself.
It's not clear what command arguments you used, but your carbon atom (in
hexane) is listed as "C", which doesn't make sense, since "C" is the type for
a carbonyl carbon, not an aliphatic onse.
> C -H 0.00 0.000 ATTN, need revision
The "needs revision" statement means that parmchk doesn't know what parameters
to put here, and you have to decide yourself. As stated above, try using
gaff. If you don't like the suggested parameters, you can certainly change
them, but gaff provides a good starting point.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 09 2010 - 05:00:06 PDT
