[gmx-users] problem of sodium topology

Albert mailmd2011 at gmail.com
Sun May 4 21:07:40 CEST 2014

On 05/04/2014 03:00 PM, Justin Lemkul wrote:
> Sodium ions are called "SOD" in CHARMM36, not "NA."  I don't really 
> understand why you need pdb2gmx at all, though.  The topology is as 
> simple as:
> #include "charmm36.ff/forcefield.itp"
> #include "charmm36.ff/ions.itp"
> #include "charmm36.ff/tip3p.itp"
> and then define the appropriate [molecules]
> -Justin

thanks a lot. It works now.


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