On Thu, Jun 01, 2017, Charles Lin wrote:
> So at one point npt did work with electric fields, but I just
> arbitrarily ignored the virial contributions from the electric field
> itself, which was physically incorrect. If I remember correctly, you
> can remove the check from the code, and it'll **probably** work. Delete
> this conditional:
>
>
> if(ntp .gt. 0) then
>
> if (efx /= 0 .or. efy /= 0 .or. efz /= 0) then
> write(mdout, '(a,a)') error_hdr, &
> 'External electric fields cannot be used when npt > 0!'
> inerr = 1
> end if
> end if
>
>
> ... and recompile.
>
>
How about using ntp=1, barostat=2? That avoids the calculation of the virial,
and so should avoid the electric field problem.
Note: I haven't tested any of this...just making a suggestion based on
the comments above. Since barostat=2 is generally recommended anyway,
maybe the "if(ntp.gt.0)" test above should be changed to
"if(ntp.gt.0 .and. barostat.ne.2)".
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 01 2017 - 06:30:05 PDT
