From: The Cromicus Productions (thecromicusproductions_at_gmail.com)
Date: Tue Jun 19 2018 - 03:41:15 CDT
Thanks for the reply! I've been reading about that function and it does
seem to be able to do what I want.
I have one small question, concerning the part where it says:
*mgridforcechargecol *[image: $ <$] tag [image: $ >$] [image: $ <$] column
of PDB from which to read atom charges [image: $ >$]
*Acceptable Values: *X, Y, Z, O, or B
*Default Value: *Atom charge used for electrostatics.
*Description: *Which column in the PDB file specified by
the atom charge. By default, the charge value specified for the short-range
Columb interactions are also used for the grid force. Both mgridforcecol and
mgridforceqcol can be specified, in which case the apparent charge of the
atom will be the product of the two values.
What do they mean with "by default"? If I want to use the charge from the
psf files do I just put "1" on whichever column I choose (for example, B)?
Or do I have to put those charges in B?
On Mon, Jun 4, 2018 at 7:33 AM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
> Hi Sebastian, take a look at the mGridForce and related commands.
This archive was generated by hypermail 2.1.6 : Wed Sep 18 2019 - 23:20:03 CDT