On Sun, Apr 12, 2015, Carlos Romero wrote:
>
>
> &cntrl
> imin = 1
> maxcyc = 2500
> ncyc = 1000
> ntb = 1
> ntr = 0
> cut =12
> /
With TIP (and other) rigid water molecule, you must set ntc=2, to turn on
SHAKE for hydrogens. It's not clear that this is your problem, but it is
worth a try. Note that cut=1 is overkill: values of 8 or 9 and generally
fine.
....dac
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Received on Sun Apr 12 2015 - 06:30:03 PDT
