Re: Solvent model other than TIP3 for use with CHARMM FF in NAMD??

From: Leonardo Sepulveda Durán (
Date: Sun Jun 26 2005 - 15:53:29 CDT

Thanks Marcos for your interest in the issue.

As in F3C paper is stated, if one adjust initial water density to the
one in saturation line of water when doing a NVE simulation, presure
can be maintained close to the experimental one. If not it becomes
unaceptably high, as in my Simulated Anealing from 500 to 600 at 1 atm
which made my waterbox to vaporize (by the way, it was very funny). I
am trying to use a differnt density waterbox with psfgen to obtain a
desired density. I hope this would allow me to reach higuer
temperatures without phase transition. At least it dont make any
obvious difference at 498K, is still stable up to 1ns.

Your comment about a "Temperature dependent FF" is very interesting.
That would make simulations more realistic and account for stability
issues. Is interesting that the pair ENCAD/F3C seems to be more
temperature dependent than CHARMM/TIP3P, at least with CI2. As far as
I know there is not a FF wich such capabilities. I wonder if
polarizable FF would account for it .


PS: Grande!!!

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