AMBER Archive (2008)

Subject: Re: AMBER: AMBER entropy calculation

From: Dong Xu (d1xu_at_ucsd.edu)
Date: Wed May 14 2008 - 19:37:27 CDT

Hi,

The unit of the total entropy in com.all.out is cal/mol/K so you do
4000 cal/mol/K * 300K /1000 = 1200 kcal/mol for TSTOT in
statistics.out

Regards,

Dong Xu

On Wed, May 14, 2008 at 4:00 PM, Thomas Leonard
<thomasj_at_bii.a-star.edu.sg> wrote:
>
> Dear prof Ross,
>
> I would like to know the diference between TSTOT (in the statistics.out)
> and the total (in com.all.out)
> TSTOT usually in the range of 1200 and the total in the range of 4000.
>
> what are the conversion factors invovled?
>
> Thanks,
>
> Thomas
>
>
>
>
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