Sweet!
Thanks!
On Wed, Jan 31, 2018 at 4:24 PM, Adrian Roitberg <roitberg.ufl.edu> wrote:
> Hi
>
> Yes:
>
> take a look at the imin=5 option in sander, where you READ a trajectory
> file, and execute whatever you put in the mdin file for each frame you read.
>
> You do not want to overwrite your MD and if you run things with the wrong
> input, you might. Just in case, I would do this in a different directory,
> until you figure things out.
>
>
>
> On 1/31/18 10:20 AM, David Sáez wrote:
>
>> Hello,
>>
>> I have a trajectory in netcdf format. In its creation I did not include
>> the
>> printcharges keyword. Is it possible to rerun the same file and only
>> calculate a property like the Mulliken charges for the QM atoms in each
>> frame ?
>>
>> Regards
>>
>> David
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>
> --
> Dr. Adrian E. Roitberg
> University of Florida Research Foundation Professor
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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Received on Wed Jan 31 2018 - 08:00:04 PST
