[gmx-users] Re: gmx-users digest, Vol 1 #958 - 14 msgs

[Erik Lindahl]

Hi Regina,

If you, or anybody else, go ahead and implement them we'd be happy to 
include them in the distribution. It's not difficult to do, but you do 
want to run some tests to weed out possible bugs. Since neither I or 
David run DNA simulations ourselves I didn't want to include something 
I didn't have time to test at all...

I do have some (untested) DNA rtp descriptions for Amber, which uses 
the same type of bonded interactions (i.e. all dihedral and impropers 
should  be the same). Amber isn't quite ready for widespread use yet 
(soon!), but if somebody wants to implement DNA rtp descriptions for 
OPLS I can send them a copy of that rtp file.

And before somebody asks, unfortunately I can't send anybody a complete 
version of Amber yet :-)

Cheers,

Erik