Dear Amber's Users.
I have a problem with running QM/MM calculation in Amber 11. According to
the user manual the PM6 method should be available in this Amber version (
PM6 is supported for all elements which do not require d-orbitals).
In my tests the QM zone was defined as a mehtyle group and I would like to
try PM6.
&qmmm
qmcharge=0,
qm_theory=PM6,
qmmask='.1-4',
writepdb=1,
qmshake=0,
qm_ewald=1,
qm_pme=1
/
Such calculation ends with error message:
"SANDER BOMB in subroutine read_qmmm_namelist
PM6 not currently supported in sander.
(qm_theory = 'PM6')"
I would appreciate if you can explain me this issue. Is PM6 really
implemented and if so where can be the source of my problem?
Thanks in advance, Zora
--
==========================================
Zora Strelcova
==========================================
National Centre for Biomolecular Research (NCBR)
Faculty of Science, Masaryk University
Kotlarska 2, 611 37 Brno, Czech Republic
=========================================
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Received on Fri Jul 23 2010 - 06:30:03 PDT
