From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Wed Jan 23 2013 - 08:24:25 CST
Explain in precise detail how you built the PSF. Likely you are missing some needed terms.
On Jan 23, 2013, at 8:36 AM, Thomas Albers wrote:
>> Additionally, as we work with computers and they produce errors, try to
>> rebuild the psf. I'm using the amber ff and rarely some strange behavior is
>> observed in my simulations.
> I did build a second .psf to give results equivalent to the first one,
> and that has atoms take off in strange directions, too. On my laptop
> both systems behave as expected, on our cluster they do not, you see
> atoms experience weird forces. This is a bug in NAMD.
This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:20:52 CST