AMBER Archive (2001)

Subject: peek_ewald_inpcrd

From: Andrew Aird (a.aird_at_physik.uni-stuttgart.de)
Date: Mon May 07 2001 - 11:48:59 CDT

Dear amber users

I'm trying to minimize a very large system: # atoms about 100000!

When I start sander, it stops after a short while. I get the following error
message from the output file:

 ----------------------------------------------
 &cntrl

   1. RESOURCE USE:

 getting box info from bottom of parm
 getting new box info from bottom of inpcrd
 peek_ewald_inpcrd: SHOULD NOT BE HERE

I've solvated the system with xleap using the solvatebox command (WATBOX216).
The system looks OK. After producing the *.prmtop *.prmcrd file I've converted
them back to pdb using ptraj to look at the structure with vmd and again, it
looks OK.

Is there a maximum number of atoms with Amber6? And what does peek_ewald_inpcrd
mean? Did someone encounter a similar problem?

Thanks for any comments.

Andrew

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Andrew Aird
3.Physikalisches Institut
Universität Stuttgart
Pfaffenwaldring 57
D 70569 Stuttgart
Tel: +49 711 685-5232
e-mail: a.aird_at_physik.uni-stuttgart.de
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