Dear AMBER-Team,
Currently, I am working on aqueous electrolyte solutions involving chloride at different concentrations using the POL3 water model with AMBER 14.
However, the output file shows me rather high temperatures (dependent on the concentration: more than 10 K) in the last line about the Dipole convergence and temperature like in the following example:
NSTEP = 697500 TIME(PS) = 697.500 TEMP(K) = 293.53 PRESS = 0.0
Etot = -96936.2152 EKtot = 6438.8417 EPtot = -103375.0569
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 17948.1528
EELEC = -103558.2656 EHBOND = 0.0000 RESTRAINT = 0.0000
EPOLZ = -17764.9441
Dipole convergence: rms = 0.795E-01 temperature = 4.95
------------------------------------------------------------------------------
Other less polarizable anions do not exhibit this behavior regarding this temperature, thus I this output value is related to the use force field parameters for chloride.
For understanding this problem, I would like to know how this output value is calculated within the AMBER/SANDER package.
As far as I understand this temperature is proportional to the chosen atomic/ionic polarizability for the chloride, but I did not find any explanation in the literature or in the AMBER reference package.
I would be very glad if somebody can give me a hint or can provide some help to understand the origin of this behavior.
Thank you very much for your efforts.
Best regards,
Michael Bley
Institut de Chime Séparative de Marcoule ICSM
Laboratory for Modelling and Theoretical Chemistry LMCT
BP17171, F-30207 Bagnols-sur-Cèze, France
Tel. +33 (0)4 66 79 69 61
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 05 2016 - 08:00:02 PDT
