Re: [AMBER] is AMBER FF good enough for long time scaled MD?

From: Albert <mailmd2011.gmail.com>
Date: Wed, 21 Nov 2012 14:56:39 +0100

Hi Vlad:

   thanks a lot for kind comments.
   Yes, probably I emphasize too much on CHARMM FF. Of course, they also
use Amber FF. ;-)

   If I interpret well for your statements that: it is better to take
the either amber99ILDN or the modified CHARMM FF for long time scaled MD.

best
Albert


On 11/21/2012 02:50 PM, Vlad Cojocaru wrote:
> Dear Albert,
>
> I believe you are mistaken here. D.E. Shaw et co. have been using
> own-modified versions of both AMBER and CHARMM in their long
> simulations. In one talk from his group it was argued that their
> modifications of these 2 ff work well for the cases they investigated.
> In all talks I have seen from his group their modifications (e.g. ILDN
> modifications in AMBER) performed better on long(er) time scale than the
> original counterparts (e.g. ff19SB-ILDN versus original ff99SB, same
> holds true for CHARMM)...
>
> Best,
> Vlad


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 21 2012 - 06:00:06 PST
Custom Search