On Thu, Jan 09, 2003, wentaofu wrote:
>
> I plan to use some old MD simulation results on Amber6.0 and do MM_pbsa
> calculation on amber7.0. The message I got from Amber7.0 is
>
> " GB calculations now require a new-style prmtop file"
>
> Would you please let me know what should I do? I don't plan to run the MD
> simulation again. Is it possible to just generate the new-style prmtop file
> and do the MM_pbsa using the current MD trajector file?
>
Yes, this is what you would need to do.
> Is there any
> infulence on the amber7.0 MM_pbsa calculation results by using of amber6.0 MD
> simulation results.
>
There should not be. Amber 6 and Amber 7 give identical results for the
usual sorts of solvated simulations with PME, and the format of the trajectory
files have not changed.
..good luck....dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Thu Jan 09 2003 - 15:53:53 PST
