Query about compressing PSF files

From: Seetha Pothapragada (smalavika_at_gmail.com)
Date: Fri Jun 08 2012 - 15:44:22 CDT


We are trying to compress the psf file of a 1.6 million particle system. We
want to use tabulated energies to represent the non-bonded interaction
between some of the particles. How do we incorporate these **tabulated
energies into the X-PLOR parameter file** ( what is the
script/notation/format for tabulated energies?) in order to use the memory
optimized NAMD.

We tried using the CHARMM format for the parameter file, to compress, but
failed. X-PLOR format without the tabulated energies worked. We assumed
that the CHARMM format will not work for compressing the files. Is this
assumption correct?

 Any help in this regard will be appreciated. Let me know if you need more

Seetha Pothapragada

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:22:05 CST