> > I would like to know how to do a md simulation with cutoff set to 0.
>
> What happens if you just try it? Comment out the section in mdread.f
> that stops because this is "unreasonably small".
Although DAC's advice to try it is sound, this may be a little more
complicated as the 1-4 nonbonded interactions are not subject to a cutoff
according to my quick read of the code; in any event, I doubt that you
could run Ewald/PME with a zero cutoff.
What I would do is run a short cutoff and then use the NMROPT=1 options
and the weights to effectively turn-off the nonbonds... Alternatively, I
would simply zero the charge and vdw parameters when building my prmtop
and run with a short cutoff.
&wt type = 'NB', value1=0.0,
&end
&wt type = 'END',
&end
--tec3
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed May 16 2007 - 06:07:33 PDT
