I am attempting to run a simulation of a molecule (generated in
antechamber) with an octahedral solvation box. When I attempt to run the
simulation I get the error listed below. Any advice would be appreciated.
I am running AMBER 9 on a linux box (Fedora x86_64). The input file is
exactly as below. I have no idea how AMOEBA got activated.
Thanks,
Daniel Smith
> &cntrl
> imin=0,
> ntt=3,
> temp0=10,
> nstlim=100000
> /
>
>
>
--------------------------------------------------------------------------------
> 1. RESOURCE USE:
>
--------------------------------------------------------------------------------
>
> | Flags:
> getting new box info from bottom of inpcrd
> | New format inpcrd file being parsed.
> | Version = 1.000 Date = 06/18/08 Time = 19:12:10
> AMOEBA_get_ucell_info: UNIT_CELL_PARAMETERS missing
PS Apologies for the multiple postings. I am having email server
difficulties.
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Received on Sun Jun 22 2008 - 06:07:23 PDT
