> 2. the first step of the MD gives ***** even if I start the temp at 0 and
> raise it to 3K with dt=0.00001, and shake off and
>
> I will keep minimizing...
What I often suggest is to try minimizing first with electrostatics turned
off; this often fixes clashes (although this will not recover from ring
fusions, e.g. when a chain and a ring overlap, miminimization can put the
chain the in middle of a ring).
min_noelec.in (w/out water):
production
&cntrl
imin = 1, maxcyc = 25000, ncyc = 25000,
ntb = 0,
cut = 9.0,
nmropt = 1, ntpr = 500,
&end
&wt
type = 'ELEC', value1 = 0.0,
&end
&wt
type = 'END',
&end
&rst
iat = 0,
&end
--tec3
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Received on Wed Apr 24 2013 - 20:00:23 PDT
