Re: [AMBER] constant pH equilibration confusion

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Sat, 19 Jun 2010 18:13:34 -0700

> I have seen the tutorial for simulation of DNA in implicit solvant

Are you using implicit solvent?

> 1)minimization:
> a)minimization of hydrogen only (by mistake I my earlier mail I have wrote
> that i hvae apply restraint on hydrogen).
> b)minimization of whole system

You can minimize the whole system in one go.

> 2)heating (now which I will not do) and equilibration
> at tempi = 300.0, temp0 = 300.0

The tutorials should give examples of heating (and for explicit
solvent, volume equilibration).


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Received on Sat Jun 19 2010 - 18:30:03 PDT
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