RE: How to append charmm stream file

From: Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Wed Oct 26 2005 - 12:36:01 CDT

Well, according to what I know, psfgen is not able to read stream files as CHARMM does. What you can do (even though is dangerous) is to carefully copy the topology and parameters extracted from those str files and save them as a new file (e.g., ppi_top.inp and ppi_par.inp). then you just write in your script something like:
 
topology top_all27_na.rtf
topology ppi_top.inp
pdbalias residue HIS HSE
pdbalias atom ILE CD1 CD
segment U {pdb ap.pdb}
guesscoord
writepdb a.pdb
writepsf a.psf

The other option (I haven't tried it, but might work) is just to invoke the str file directly, something like:

topology top_all27_na.rtf
topology toppar_all27_na_nad_ppi.str
pdbalias residue HIS HSE
pdbalias atom ILE CD1 CD
segment U {pdb ap.pdb}
guesscoord
writepdb a.pdb
writepsf a.psf

Good luck,

Michel

________________________________

From: owner-namd-l_at_ks.uiuc.edu on behalf of Grace Shen
Sent: Wed 10/26/2005 12:01 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: How to append charmm stream file

Dear All:

I am trying to append charmm stream file to topology and parameter files via "read rtf append" and "read param append". I wrote these command into the a.pgn file such as:

-----------
package require psfgen
topology top_all27_na.rtf
read rtf card append toppar_all27_na_nad_ppi.str
pdbalias residue HIS HSE
pdbalias atom ILE CD1 CD
segment U {pdb ap.pdb}
guesscoord
writepdb a.pdb
writepsf a.psf
Exit
-----------

But when I run "vmdtex`t -e a.pgn", I got the following error message:
----------
1.3.4
reading topology file top_all27_na.rtf

  \\\\ CHARMM27 All-Hydrogen Nucleic Acid Topology File ////
  \\\\\\\\\\\\\\\\\\ Developmental ////////////////////////
   Alexander D. MacKerell Jr. and Nicolas Foloppe
                     December, 2003
 All comments to ADM jr. via the CHARMM web site: www.charmm.org
               parameter set discussion forum

Created by CHARMM version 27 1
wrong # args: should be "read channelId ?numChars?" or "read ?-nonewline? channelId"
aliasing residue HIS to HSE
aliasing residue ILE atom CD1 to CD
building segment U
reading residues from pdb file ap.pdb
unknown residue type GLY
unknown residue type LYS
unknown residue type ASN
unknown residue type ILE
unknown residue type GLN
....
-----------

Could anyone tell me how can I append the stream file of charmm?

Thanks!

Grace

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