On Mon, Mar 4, 2013 at 10:10 PM, dbaogen <dbaogen.gmail.com> wrote:
> **
> Hi Jason,
> Thank you for your help! I have installed AmberTools 12 with
> amber11, but in the course of calculation with MMPBSA.py in AmberTools 12,
> the program can not work. The error message is:
>
> PrmtopError: Prmtops must be either ALL chamber prmtops or NONE
> Exiting. All files have been retained.
>
> Using amber 11 and AmberTools 1.5 , the program can work normally. W*hat
> is the problem with this in AmberTools 12? Thanks!*
>
What do you mean "work normally?" I thought you were having trouble
because you were using chamber topologies?
This error message is fairly clear, as far as error messages go -- at least
one of your topology files is _not_ a chamber topology file. Therefore you
can't expect sensible results (since you have different force fields for
different 'parts' of the complex).
If this is not the case, then please send me (off-list) a short example
(with one or two snapshots) along with your topology files so I can
reproduce the error.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Mar 05 2013 - 05:00:03 PST
