On Thu, Sep 20, 2012 at 7:58 AM, 양지현 <prji17.naver.com> wrote:
> NAB does not support reading SCEE values from topology files.
>
>
>
> I know how to change whole SCEE values.
>
>
>
> But I can't find the way to use mixed SCEE value.
>
>
>
> Please let me know where to fix codes.
>
You need to read in the SCEE_SCALE_FACTOR and SCNB_SCALE_FACTOR (it's
unlikely you want to support only variable 1-4 EEL scaling and not variable
1-4 VDW). The prmtop is read in via the AmberTools/src/sff/prm.c file (see
the rdparm() function). You'll first need to set up pointers to store the
variable 1-4 scaling arrays in the parm struct (AmberTools/src/sff/sff.h)
and allocate them with the other dihedral arrays (e.g., Pn, Phase, etc.).
Then you'll need to modify the 1-4 calculation in the nbond() routine of
AmberTools/src/sff/sff2.c to use these values instead of scee (which is
passed in as eelfac and enbfac).
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Sep 20 2012 - 07:30:02 PDT
