vdw parameter error | atom type <-> name problem

From: Art (in_ubique_at_yahoo.com)
Date: Wed Mar 11 2015 - 14:03:38 CDT

• Next message: Amy Rice: "problem restarting multiple walker metadynamics"
• Previous message: Francesco Pietra: "Fwd: No steric clashes, still not minimizing"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi,

I'm looking for extra expertise solving the riddle, because I can't find the answer:

I have updated my old system (increased number of molecules I have simulated successfully before by using psfgen/VMD 1.9.1) and tried to run in Stampede (TACC). I'm getting the error: FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE NE2. The problem is that "NE2" is an atom name! My psf file has all columns right. Similar job was rerun (no modifications) with no problems. Where is the problem ?

Art

• Next message: Amy Rice: "problem restarting multiple walker metadynamics"
• Previous message: Francesco Pietra: "Fwd: No steric clashes, still not minimizing"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:21:42 CST