On Tue, Jul 08, 2008, Markus Kaukonen wrote:
>
> Is it ok to set up a constant pH calculation with leap commands in Amber 10:
> >source leaprc.ff03
> >set default PBRadii mbondi2
> >loadoff constph.lib
> >loadamberparams frcmod.constph
>
> I mean, are the force fied modifications in the manual only valid when using
> 'source leaprc.ff99' or can one use 'source leaprc.ff03'
I believe that constph.lib files are based on the ff99 charges, and so would
not be fully compatible with ff03.
>
> Is the file 'frcmod.mod_phipsi.1' needed anymore for constant pH?
You want to use leaprc.ff99SB. Then you don't need the mod_phipsi stuff, as
it is automatically included.
...good luck...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Jul 13 2008 - 06:07:52 PDT
