AMBER Archive (2009)

Subject: [AMBER] Your help about ptraj in AmberTools!]]

From: Rosina Noto (rosina.noto_at_pa.ibf.cnr.it)
Date: Mon Sep 28 2009 - 04:59:09 CDT

attached mail follows:

Hi, Dear All,

> I'm trying to process output from a NAMD, with CHARMM force-filed,
> simulation using ptraj
> last version of AmberTools-2.2, i compiled with bugfix_all but
> when i run ptraj it fails reading CHARMM PSF file with error:
> Error scanning a value: parm->NBONH
> Error scanning a value: parm->NBONA
> .......
> WARNING in scanDouble: ...scanning chrg

../rmsd.ptraj: line 21: 16830 Segmentation fault

>
> I would greatly appreciate your help !
> Thanks for your help
>
> Dr.ssa Rosina Noto
> CNR-IBF
> Palermo (Italy)
>


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