Great! Thanks a lot!
Cristina
On 23 Aug 2010, at 11:48, Bill Miller III wrote:
> All values reported in the snapshot_statistics.out file will be in
> units of
> kcal/mol. For entropy, the raw numbers are in cal/mol/T, and then
> converted
> to kcal/mol (assuming T = 300 K) and the new number is printed in
> the output
> file.
>
> -Bill
>
> On Sun, Aug 22, 2010 at 8:28 PM, Cristina Sisu <csds2.cam.ac.uk>
> wrote:
>
>> Hi,
>>
>> I just have a quick question. I am studying a protein-peptide binding
>> using MMPBSA. I calculate DG with MMPBSA but then I decided to
>> calculate the entropy values with NMODE under MMPSA (select NM =
>> 1). I
>> have a question regarding the output. Are the entropies value (TSTOT)
>> measured in cal/mol or kcal/mol? Because as it seems all my systems
>> give values small and negative (around -30).
>>
>> Looking forward to your replies.
>>
>> Thanks,
>> Cristina
>>
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>>
>
>
>
> --
> Bill Miller III
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-6715
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Received on Mon Aug 23 2010 - 04:30:04 PDT
