AMBER Archive (2002)

Subject: Re: recursively calling sander?

From: David Pearlman (dap_at_vpharm.com)
Date: Mon Feb 25 2002 - 21:10:22 CST

Well, you can call Sander as many times as you want with
Interface. But Interface runs Sander as a spawned process,
not as a call.

So if your desire is (as I understand it) to be able to run
Sander, then start a second run automatically starting with
the output coordinates/velocities of the first run...then
the answer is YES, you can EASILY do so with Interface.

Interace offers a lot of looping capabilities that make such
things easy.

dap

Jeff Ames wrote:
>
> Hello -
>
> Is it possible, through Interface perhaps, to do a run with sander, and
> then to do another run on the resulting system, with different parameters?
> And is there a limit to the level of recursion you could do in Interface
> this way?
>
> Thanks,
> Jeff