AMBER Archive (2003)

Subject: AMBER: GIBBS - PMF question: How to get <dV/d_lam> during TI calculations?

From: Jiri Matousek (matousek_at_chemi.muni.cz)
Date: Mon Dec 22 2003 - 03:51:25 CST

Hi amber users,
I am using PMF method in gibbs with TI (CF). I am trying to find how
many steps is necessary for sampling (after quite long equilibration
(500ps)). I think it will be clear from chart <dV/d_lam> vs ps (of
sampling).
  Is there any simple way how to get values of <dV/d_lam> during
calculation (window)? I have isande=1, but this gives me <dV/d_lam> only
after each window.

Thank you in advance.

Jiri Matousek

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu