On Fri, Mar 28, 2014, Sidney Elmer wrote:
> tleap fails to include an improper torsion term for the new methyl group in
> the DMC residue, i.e.
>
> C7 C4
> \ /
> C5
> |
> C6
>
> C6,C4,C5,C7
>
> when writing out the prmtop file. Can anyone help me figure out how best
> to add this term? Thank you in advance.
LEaP looks at the atom types for C6,C4,C5,C7, and adds an improper torsion
if there is an improper entry in the parameter file that matches those types.
So, you need to see what entries are in your parm.dat file, and add an
improper entry if you feel that one is needed.
(Are you using the DMC parameters from the Sponer group, as found on the
contributed parameters database? If so, be sure you want to make changes
before just adding impropers.)
....dac
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Received on Fri Mar 28 2014 - 14:00:02 PDT
