On Wed, Nov 16, 2016, Stevens, David Ryan wrote:
>
> I am going to be running a classical MD simulation using
> Amber ff14SB and part of my system involved an ATP. When
> I searched for parameters for ATP, I found a previous post
> (http://archive.ambermd.org/201001/0499.html) recommending these
> parameters: http://research.bmh.manchester.ac.uk/bryce/amber When I
> compared these parameters to ff14SB, there are some difference in
> the overlap for the P-OS-P angle and the torsions.
Can you be more explicit here? I assume by "these parameters" you mean the
ones that Heather Carlson's group created, and which are available at the
Manchester web page. Can you say more about which parameters were in
conflict with those in ff14SB? We may have to jump through hoops again to
avoid overlapping atom types.
...thanks....dac
[Aside to all: Richard Bryce does a nice service by mainting the website; but
the parameters themselves come from many people, and should receive the
credit, as noted on the web page above.]
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Received on Wed Nov 16 2016 - 18:00:02 PST
