AMBER Archive (2007)

Subject: RE: AMBER: Setting nonbonded cutoff to 1

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Jul 16 2007 - 12:43:28 CDT

Hi Hayden,

Comment out the following 5 lines in mdread.f and then recompile:

Line 1642:

   if ( ntb == 0 .and. sqrt(cut) < 8.05 .and. igb /= 10 ) then
      write(6,'(/,a,f8.2)') ' unreasonably small cut for non-periodic run:
', &
         sqrt(cut)
      inerr = 1
   end if

All the best
Ross

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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of Hayden Eastwood
> Sent: Monday, July 16, 2007 10:28
> To: amber_at_scripps.edu
> Subject: AMBER: Setting nonbonded cutoff to 1
>
>
> Dear AMBER users
>
> I would like to run an MD simulation in which I invoke a
> non-bonded cut off
> of 1. However, when I try a very low value (such as 1), I get an error
> message saying, " unreasonably small cut for non-periodic
> run". Is there any
> way I can stop it from crashing out? Ie what in the AMBER
> code must I modify
> to prevent the simulation halting on the basis of
> "unreasonable" parameters
> such as this?
>
> Many thanks in Advance
>
> Hayden Eastwood
>
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