AMBER Archive (2003)

Subject: Ptraj problem with small molecules

From: Dvira Segal (dvira_at_post.tau.ac.il)
Date: Tue Feb 04 2003 - 08:18:11 CST

 Hello,

I am still having problems loading topology files of small
molecules in ptraj (amber7), even after i changed rdparm.c and recompiled
the package.
When Im running ptraj on methane, for example, I get the following message

 ERROR in readParm: ...failed to find ANGLES_INC_HYDROGEN

when i try to load the topology file.

any idea will be appreciated.

By the way: Is anything missing in the patch (bugfix3), since there is a +
on an empty line

-----------------------------------------------------------
 *** rdparm.c 2001/10/02 21:44:46 1.12
--- rdparm.c 2002/03/12 07:28:58 1.13
***************
*** 1647,1654 ****
--- 1647,1656 ----
    } /* END of: if ( parm->IFPERT ) */

    if (parm->JPARM == 1) {
+
      fprintf(stderr, "Reading in LES information...\n");

+ if( newparm ) find_flag( parm->fp, "LES_NTYP" );
      parm->nlestyp = loadAndReturn12I6(parm->fp, 1, "LES, nlestyp");
      loadAndReturn12I6(parm->fp, 0, "");

---------------------------------------------------

 Thanks,

     Dvira

_________________________________________________________________
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 Dvira Segal
 School of Chemistry, Tel Aviv University
 Tel Aviv, 69978 ISRAEL

 Phone: 972-3-640 7634 Fax: 972-3-642 3765
 email: dvira_at_post.tau.ac.il
 http://femto.tau.ac.il/~dvira
__________________________________________________________________
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