On Wed, Jun 11, 2014, Silvia Bonomo wrote:
> Is it possible to restart MDs using the new version of Amber?
Yes. Generally, everything is backward compatible. "Old" prmtops
(from earlier versions of Amber) still work, etc. Some of the test cases
use prmtop files that were generated in the second millenium.
> I know that scee and scnb are no longer allowed in the sander input file...
This is only a problem if you were using non-default values. If that is the
case, you will need to rebuild your prmtop files.
Certainly, it's a good idea to run a short (100 step) simulation with the old
and new codes to make sure you are getting the same results.
...good luck....dac
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Received on Wed Jun 11 2014 - 05:00:02 PDT
