标题: Conformational search using Gromacs [打印本页] 作者Author: zako 时间: 2021-2-8 22:09 标题: Conformational search using Gromacs Hello Everyone in the forum,when i was doing little search about "conformational search", I found a method describing how to use Gromacs to perform conformational search, I wonder if is it a good method or not ?
Method link : http://www.ag.kagawa-u.ac.jp/charlesy/memo/conformational-search/ 作者Author: sobereva 时间: 2021-2-8 23:01
GROMACS can at most be used for conformation sampling, it is absolutely inacceptable for conformation search purpose, because accuracy of almost all existing forcefields is too poor. For example, see Int J Quantum Chem. 2018;118:e25512 (https://doi.org/10.1002/qua.25512) for comprehensive benchmarking. Even semi-empirical methods such as PM7 and GFN-xTB are not able to reliably distinguish lowest conformers in most cases.