AMBER Archive (2004)

Subject: Re: AMBER: xleap solvatebox problem

From: David A. Case (case_at_scripps.edu)
Date: Wed Jun 09 2004 - 17:51:06 CDT

On Wed, Jun 09, 2004, Shan, Jufang wrote:
>
> I had the same problem as the one raised by Tom before.
> http://structbio.vanderbilt.edu/archives/amber-archive/2004/1722.phtml
>
> When I solvate my system using xleap from Amber8 compiled using PGI 4.1
> Fortran Complier on IBM Blade Servers runing RedHat 7.3, it gave me such
> info:

What "C" compiler are you using? LEaP is entirely in C, and the fortran
compiler you specified is not relevant here. If you are using gcc, please
specify which version.

We still have some RedHat 7.3 machines around, so maybe someone will be
able to reproduce the problem, which is the first step to debugging it.

>
> I didn't experiece this problem using xleap from amber8 on SGI.

Nor did I on various machines that I tried. At a minimum, use the SGI vesion,
at least when invoking the solvateBox command....

...regards...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu