From: 王茜茜 (wangqq430_at_gmail.com)
Date: Fri Aug 25 2017 - 22:33:43 CDT
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.
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
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