five

Does Hamiltonian Replica Exchange via lambda-hopping enhance the sampling in alchemical binding free energy calculations?

收藏
NIAID Data Ecosystem2026-03-13 收录
下载链接:
https://zenodo.org/record/6665605
下载链接
链接失效反馈
官方服务:
资源简介:
t-REM HREM lamba-hopping/FEP+ tests on the APA molecule with ORAC (www.chim.unifi.it/orac)  The untarred archive contains the following directories:  t-rem -> contains input for gas-phase tests st-hrem ->  contains input for solvated APA with solute tempering lam-hop ->  contains input for solvated APA with lambda-hopping bin -> scripts for REM analysis  lib -> APA starting conf and potential parameters for the runs  see also README files inside each dir for further details
创建时间:
2022-06-19
二维码
社区交流群
二维码
科研交流群
商业服务