RE: duplicated key CA in psfgen

From: mustapha.hamdi_at_ensi-bourges.fr
Date: Wed Apr 20 2005 - 07:12:36 CDT

Hi Pijush,

You are right, I have renamed all CA elements to CX in both toplogy and
PDB files for proteins and it works correctly.

Best regards

> I would suggest you to change the definition of atom type in one of the
> topology file, I had a similar type of problem and then I changed one of
> them from say CA to ACA or something like this, use some efficient editor
> to
> make this change, this will save some time. Make sure you make the
> corresponding changes in your parameter file also, otherwise you will run
> into a similar kind of problem while running MD or minimization.
>
> Pijush Ghosh
> PhD Student
> Department of Civil Engineering
> North Dakota State University
> Fargo. ND. 58105. USA
> Phone:
> 701-231-6491(Lab)
> 701-231-4341(Res)
>
> -----Original Message-----
> From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf
> Of mustapha.hamdi_at_ensi-bourges.fr
> Sent: Tuesday, April 19, 2005 12:50 PM
> To: namd-l_at_ks.uiuc.edu
> Subject: namd-l: duplicated key CA in psfgen
>
> Hi all,
>
> I'm trying to applied SMD to a system containing proteins and nanotube so
> I have used two topology files one for nantubes and the other for proteins
> in psfgen and I have received this message:
>
> Duplicate key CA
>
> I think that's because the two topology files contains the some element
> CA.
>
> Does anybody know how to solve that ?
>
> Thanks,
>
>
>
> --
> Mustapha Hamdi
> Laboratoire Vision et Robotique
> ENSI de Bourges
> 10 Bd Lahitolle 18000
> Bourges France.
> Tel: (+33) 2 48 48 40 79
> GSM: (+33) 6 24 95 39 53
> Fax: (+33) 2 48 48 40 40
> email:mustapha.hamdi_at_ensi-bourges.fr
>
>

-- 
Mustapha Hamdi
Laboratoire Vision et Robotique
ENSI de Bourges
10 Bd Lahitolle 18000
Bourges France.
Tel: (+33) 2 48 48 40 79
GSM: (+33) 6 24 95 39 53
Fax: (+33) 2 48 48 40 40
email:mustapha.hamdi_at_ensi-bourges.fr

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:18:43 CST