Re: [AMBER] error in minimization

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 13 Apr 2015 13:26:09 -0400

On Mon, Apr 13, 2015 at 1:23 PM, Carlos Romero <carlos.rom.74he.gmail.com>
wrote:

> I am using TIP3PBOX.
>
> I will see the manual. Thanks
>
> In this moment minimization is running. Until now all looks ok.
>

​If you are using TIP3P, then you need to switch to
frcmod.ionslcrm_cm_tip3p (rather than the SPCE variant). Not doing so will
not make your simulation fail, but you will be using suboptimal parameters.

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 13 2015 - 10:30:10 PDT
Custom Search