Re: [AMBER] xleap : adding ions out of box

From: David A Case <>
Date: Wed, 6 Jan 2016 07:53:09 -0500

On Wed, Jan 06, 2016, Himanshu Joshi wrote:

> I am adding ions to my system after solvating it with TIP3PBOX in xleap.
> After adding Mg ions, if I add Cl- ions to built a system with desired
> molarity,
> xleap is placing the ions out of the periodic box set up by previous
> solvation command.

Can you give the exact list of commands you used? Do you get different/better
behavior if you use addIons2 or addIonsRand?


AMBER mailing list
Received on Wed Jan 06 2016 - 05:00:03 PST
Custom Search