From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Tue Feb 21 2017 - 11:28:49 CST
This is a system building/parameter problem. You built the system with CHARMM36 I think, which is good and correct for a new simulation nowadays. However CHARMM36 added some new atomtypes, including HB2, that were not in CHARMM27, and you are running the simulation with the CHARMM27 force field. NAMD can't find parameters for these new atomtypes and complains. Give the required CHARMM36 parameter files in your parameter line(s), and these errors will go away.
On 02/20/2017 08:16 PM, Obayed Ullah wrote:
When i run the NAMD in remote supercomputer, the following error massage came out. could anybody help me in this regard. Here i am attaching my conf file as well.
Reason: FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HB2
Charm++ fatal error:
FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HB2
Please help me in this regard
This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:21:05 CST