AMBER: divcon.rst ??

From: IN SUK JOUNG <i.joung.gmail.com>
Date: Mon, 4 Aug 2008 18:06:43 -0600

I tried to calculate NMR chemical shift using divcon. However, it doesn't
seem to dump restart file. According to the manual, once DUMP=n is set,
divcon should write restart file(divcon.rst) periodically.

Here is my input file,
sander input 
----
 &cntrl
    imin = 1, maxcyc = 5, drms = 5d-3,
    scee = 1.2, ntpr = 1, ntb = 0, cut = 9,
    ifqnt = 1, ncyc = 1,
 &end
 &qmmm
    qmmask = ':1-29',
    qm_theory = 'MNDO',
    qmcharge = -19,
    idc = 1,
 &end
divcon.in
----
CARTESIAN MNDO CHARGE=-19 GEOM=PDB DIRECT &
STANDARD NMR DPSCF=1.0d-9 DUMP=1 &
WRTPDB PDUMP=1 MAXIT=100 PRTDPSTAT &
RESTART
END_COORD
divcon wrote divcon.dmx every iteration but it never wrote divcon.rst.
Please let me know if my input has a problem.  Can I restart divcon
calculation with only divcon.dmx without divcon.rst?
-- 
Best,
In-Suk Joung
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Received on Wed Aug 06 2008 - 06:07:28 PDT
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