[gmx-users] g_sas problem?

Albert mailmd2011 at gmail.com
Tue Jan 6 08:36:36 CET 2015

Thanks a lot for the reply.

I believe this 122 atoms belong to my ligand. I generate the ligand.itp 
file by acpype tool and the system was assigned for Amber FF.

BTW, why does g_sas ask twice to select a group for output as following?

and a group for output:
Select a group: 26
Selected 26: 'Protein_UNK'
Select a group: 26
Selected 26: 'Protein_UNK'

Thanks again.


On 01/06/2015 12:14 AM, Justin Lemkul wrote:
> Well, clue #1:
> WARNING: could not find a Van der Waals radius for 122 atoms
> You've got something in the system that isn't covered by vdwradii.dat; 
> find out what that is and you'll start to diagnose the issue.
> -Justin

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