Dear all,
Firstly, let me apologise to the masses for a rather developer-specific
question.
I'm involved in a project which uses AMBER (version 9) as a force
evaluator - my program uses a given prmtop file, writes the current
atomic coordinates in AMBER format, prepares an input file (which could
contain a qm atom list) and calls a modified version of sander which
writes the total energy and the forces to a file, which my program then
reads in.
The only modification I have made to sander is the following, placed in
the force subroutine in force.f, between "call trace_exit( 'force' )"
and "return":
open(unit=50,file='sander_forces.dat',action='write')
write(50,*) ene(1)
write(50,*) f(1:3*natom)
close(50)
call mexit(0,0)
so sander never gets further than the first call to force(). Is there
any reason why this shouldn't give the expected results, even when using
QM/MM? In particular, I see in the runmd() subroutine that the first MD
step (where this first force() call occurs) is treated differently to
the others.
If there is a simpler way to accomplish this I would also like to know.
Many thanks,
Steve.
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Received on Wed Jun 25 2008 - 06:07:46 PDT
