AMBER Archive (2002)

Subject: Re: turning PME off in AMBER7

From: David A. Case (case_at_scripps.edu)
Date: Thu Jun 20 2002 - 08:49:33 CDT

On Thu, Jun 20, 2002, lamon_at_lav.boehringer-ingelheim.com wrote:
>
> Is it possible to completely turn off Ewald in AMBER7? I have tried
> use_pme=0 but it still "assumes a neutralizing plamsa" and I get an EWALD
> BOMB.

For a non-periodic system, just setting ntb=0 turns off Ewald (PME).

Turning off PME for a periodic system is not generally recommended, but
setting use_pme to 0 should work. The "neutralizing plasma" message is
irrelevant (since you don't have the reciprocal part anyway); I suppose
we should turn off that message if use_pme is 0, but that is a pretty rare
case.

The EWALD BOMB message is coming from some other problem, but there is not
enough information in your message for me to figure out what it is. Try
running a short simulation with pme turned on to see if that works, or
provides any additional information.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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