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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Received on Mon May 07 2001 - 09:48:59 PDT
