From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Mar 29 2010 - 09:23:17 CDT
On Mon, Mar 29, 2010 at 9:47 AM, udbhav ojha <udbhav_at_ismu.ac.in> wrote:
> Dear All,
> My name is Udbhav Ojha and I am trying to use NAMD to my 256 atoms (8*8*4)
> system of argon. But, after replicating one argon unit and creating a block
> out of it and then after generating the psf file for the block, as soon as i
> run NAMD, an error shows
> -------------------- Processor 0 Exiting : Called CmiAbort
> Reason: FATAL ERROR: Stucture(psf) file is either in CHARMM format (with
> numbers for atom types, the X-PLOR format using names is required) or the
> segment name field is empty.
> CHARM++ fatal error:
> FATAL ERROR: Stucture(psf) file is either in CHARMM format (with numbers for
> atom types, the X-PLOR format using names is required) or the segment name
> field is empty.
> Kindly guide me through this.
just *read* the error message. your .psf file does not conform to the
requirements of NAMD. you have to correct it. simple as that.
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://sites.google.com/site/akohlmey/ Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.
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