Hi, I was able to rerun the trajectory using imin=5, thanks again for that.
But the Mulliken charges are not printed to the output file.
At the beginning of the output, printcharges=True, but after the end of
each single point, it does not give any info related to that, just energies.
As far as I understand, charges should be printed every ntpr steps, so I
set ntpr=1.
I tried with maxcyc=1, and maxcyc=0. The result is the same.
Here is a link to the input file I am using for this rerun.
https://www.dropbox.com/s/0fifo85jsstt74y/us_qm.in?dl=0
Regards.
David.
On Wed, Jan 31, 2018 at 4:49 PM, David Sáez <davidsaez.udec.cl> wrote:
> 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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>>> aV6stWkZneumlHBp6wdwDFec&e=
>>>
>>
>> --
>> 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 - 10:00:02 PST
