AMBER Archive (2006)

Subject: Re: AMBER: different TI calculations starting from the same state

From: David A. Case (case_at_scripps.edu)
Date: Fri May 26 2006 - 10:16:19 CDT

On Fri, May 26, 2006, Andrea Bortolato wrote:
>
> I have a protein-inhibitor complex, I created a
> lib file with leap. I already did the
> equilibration of the system.
>
> Now I'd like to do several different TI
> calculations changing different atoms starting
> always from this state. I need to change the
> topology file including the perturbation
> information.
>
> I import the lib file in leap, I do the
> change and I recreate the prmtop file with the
> perturbation information. This new prmtop will be
> compatible with the restrt coordinates (with the
> velocity information) file of the equilibration?

yes...good luck...dac

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