[gmx-users] QMMM free energy
Lars.Schaefer at mpi-bpc.mpg.de
Wed May 30 11:00:31 CEST 2007
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.
David Mobley wrote:
> 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
> On 5/29/07, Robert fiske <rfiske_ at hotmail.com> wrote:
>> I am looking to do QM/MM free energy calculations, first I am running
>> with the free energy tutorial by David Mobley. I have matched his
>> using a pure MM free energy run, and am now looking to move to the QM/MM
>> 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
>> 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
>> Is QM/MM free energy calculation possible in the current version of
>> (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
>> PC Magazine's 2007 editors' choice for best Web mail—award-winning
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