AMBER Archive (2008)

Subject: AMBER: Constant pH with new parameters (amber10)

From: Markus Kaukonen (markus.kaukonen_at_iki.fi)
Date: Tue Jul 08 2008 - 02:39:57 CDT

Dear Amber,

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'

Is the file 'frcmod.mod_phipsi.1' needed anymore for constant pH?

In the amber10 manual, page 134, the leap commands are
>source leaprc.ff99
>loadAmberParams frcmod.mod_phipsi.1
>set default PBRadii mbondi2
>loadoff constph.lib
>loadamberparams frcmod.constph

Terveisin Markus 

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