AMBER Archive (2009)

Subject: RE: [AMBER] inpcrd and prmtop

From: m m (m-22_at_hotmail.fr)
Date: Tue Mar 03 2009 - 04:08:51 CST

thanks,
what are the steps to flow from inpcrd and prmtop ( with water molecule) to inpcrd and prmtop ( without water molecule)

> Subject: Re: [AMBER] inpcrd and prmtop
> From: hannes.loeffler_at_stfc.ac.uk
> To: amber_at_ambermd.org
> Date: Tue, 3 Mar 2009 09:37:16 +0000
>
> On Tue, 2009-03-03 at 09:27 +0000, m m wrote:
> > Hi,
> > I have built a complex and saved the prmtop and inpcrd files with
> > water molecule, i forgot to save them in the gas phase, How to
> > obtain the inpcrd and prmtop for the same geometry without water
> > molecule.
>
> In principle you can directly modify the two files but maybe it is
> easiest to redo the procedure with leap after having removed the water
> coordinates. Best would be to always store your coordinates into a PDB
> file (command savepdb) which you should be able to easily load again in
> leap.
>
>
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