AMBER Archive (2008)

Subject: Re: AMBER: AMBER entropy calculation

From: Swarup Gupta (swarupgupta_at_yahoo.com)
Date: Wed May 14 2008 - 21:20:07 CDT

Hi Thomas,

Though you wrote to Dr Ross, may I respond to your query?

Total in the *.all.out is the total entropy (vib+rot+tra) in cal/mol/K unit. Whis is multiplied by the temperature (e.g. 300K) which is TSTOT.

So for your case:

4000cal/mol/K*300K = 1200000 cal/mol
                                  = 1200 kcal/mol
you get this TSTOT in your *.satistics.out file.

Hope that will help.

regards,
SG

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu

       
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu