Re: [AMBER] NAB extract residue from molecule

From: David A Case <case.biomaps.rutgers.edu>
Date: Thu, 20 Jun 2013 11:21:45 -0400

On Wed, Jun 19, 2013, Le,Huy Tuan wrote:
>
> Is there anyways to extract a residue from a molecule? For example:
>
> molecule mol;
> residue res;
>
> mol=getpdb("test.pdb");
> res= //extract residue 2 from mol

You could do this:

  for (res in mol){

     if ( res.resnum == 2 ){
       printf("The name of residue 2 is %s \n", res.resname);
       // do something with residue, which is number 2;
     }
  }

>
> Is there anyways that this is possible? Do NAB save all the residue
> attributes from the pdb file?

The list of residue attributes is given in Section 16.3.2; see especially the
"resid" string.

...dac


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 20 2013 - 08:30:03 PDT
Custom Search