From: 王茜茜 (wangqq430_at_gmail.com)
Date: Fri Aug 25 2017 - 22:33:43 CDT
Dear developer,
Recently, I need to use NAMD2.9 source code (because I want to learn
Plumed2.1.2). After installing both two softwares, I tested the given
examples in the mannual and both worked well.
Then, I tested my system that worked well previously with
NAMD_2.11_Linux-x86_64-multicore-CUDA. When using NAMD2.9 source code, it
always gave the error:
ERROR: Constraint failure in RATTLE algorithm for atom 107!
ERROR: Constraint failure; simulation has become unstable.
After
installing these two softwares, I tested examples of plumed and namd and
both worked well. But when using my system, My system is the complex of
protein and ligand using amber
This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:21:35 CST