Robert:
With the original QM/MM implementation, free energy is currently not
possible (yet). From what you report, I guess that also with the CPMD
interface it does not work.
Lars
David Mobley wrote:
Robert,
I haven't heard of anyone who has done this in GROMACS yet. My hunch
is it will require some changes. Stay tuned to hear from the
developers...
David
On 5/29/07, Robert fiske <[EMAIL PROTECTED]> wrote:
I am looking to do QM/MM free energy calculations, first I am running
tests
with the free energy tutorial by David Mobley. I have matched his
results
using a pure MM free energy run, and am now looking to move to the QM/MM
step.
I added the methane molecule as my quantum system and tried running the
first lambda. At the steep minimization step however I get a bus error,
using gdb it comes from nslist being 0 in new_i_nblist, the error
occurs in
the call from ns.c:979.
Looking at the code it seems that the quantum case is taken care of
inside
the condition of "!bFreeEnergy" Inside the provided bQMM case only
the coul
pointer is passed to the function that fails, however vdwc is passed
in the
free energy code (which is set to NULL earlier in the code). So my
question
is:
Is QM/MM free energy calculation possible in the current version of
gromacs
(3.3.1 modified to work with CPMD is what I'm trying), or is there a
parameter option to fix this type of issue?
Thank you for any help you can provide
Robert Fiske
Gogonea Group
Cleveland State University
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