RE: AMBER: Setting nonbonded cutoff to 1

From: Ross Walker <ross.rosswalker.co.uk>
Date: Mon, 16 Jul 2007 10:43:28 -0700

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

/\
\/
|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.

> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of Hayden Eastwood
> Sent: Monday, July 16, 2007 10:28
> To: amber.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
>
> --------------------------------------------------------------
> ---------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>


-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jul 18 2007 - 06:07:30 PDT
Custom Search