On 11/25/2013 06:38 PM, Jan-Philip Gehrcke wrote:
> I used 'set default pbradii bondi' in leap when creating that topology
> file. I am using AmberTools 13 with the latest patches for pbsa. The
> whole pbsa input file is this:
>
> &cntrl
> inp=0,
> /
> &pb
> npbopt=0,
> radiopt=0,
> npbverb=0,
> space=1,
> fillratio=1.0,
> sasopt=2,
> phiout=1,
> phiform=2,
> npbverb=1,
> /
>
> So, what is the issue here? Why is the given radius not used?
>
In pb_read.F90 there is this code:
! set phimap output options when requested
if ( phiout == 1 ) then
outphi = .true.
radiopt = 2
donpsa = .false.
npopt = 0
end if
Since I am using phiout=1, radiopt becomes set to the (undocumented)
value 2, which in turn makes pb_init() end up in this section:
else if ( radiopt == 2 ) then
call phi_aaradi( natom, isymbl, radi )
So, if this quick analysis is right, the question would be why we set
radiopt = 2 when phiout == 1.
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Received on Mon Nov 25 2013 - 10:30:02 PST
