Hi all,
I am trying to run with the CHARMM (22/27) force-field in AMBER
(sander/pmemd). My system is a protein in a box of water. After obtaining
the prmtop and inpcrd from the CHARMM psf/crd(/prm/top) - using the -box
option to get the box information in the inpcrd, I can run a minimization
(of solvent) successfully.
However, when I want to run a brief MD simulation of the solvent afterwards,
I get the following error:
(NTB /= 0 && NTP /= 0) but IFBOX == 0
This combination is not supported
I have used the exact same input before using a 'normal' (leap-generated)
AMBER prmtop/inpcrd.
>From earlier posts, I understand that IFBOX is set in the prmtop, and means
that there is no periodic box?
So, my question is two-fold:
1) Where can I change the IFBOX in the prmtop (manually)
2) How can I get CHAMBER to do this correctly, i.e. put IFBOX == 1 (I
presume) when I give it the -box <x-length> <y-length> <z-length> option?
Many thanks,
Marc
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Received on Thu Apr 07 2011 - 01:00:05 PDT
