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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Received on Wed Jul 09 2008 - 06:07:35 PDT
