[AMBER] Solvent box specification for sander

From: Brandon Sim <simpavid.gmail.com>
Date: Thu, 21 Jun 2012 08:31:01 -0400

Dear all,

I am attempting to use sander for minimization of structures, but the
following error occurs:

 getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info not found in inpcrd

I am wondering if there is a way to manually add this information to the
end of the inpcrd file if I know the dimensions of my solvent box. I ask if
there is a manual solution because I did not use leap to add solvent;
instead, I used the MMTSB toolset.

Thanks,
Brandon
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 21 2012 - 06:00:02 PDT
Custom Search