Yuzhi Zhang
Dear Plumed team, I tried to use HREX to perform FEP-REST2. If we choose a heat region (using plumed partial_tempering), the topologies between different replicas are different. However, when calculating...
When performing FEP, I found there are significant differences between MBAR and BAR, as the figure shows. The system is benzol and oxylene in water (solvated).  When only putting...
**Summary** When executing `dpgen autotest post property.json` to calculate interstitial properties, one may encounter such problem. ``` Traceback (most recent call last): File "/opt/anaconda3/bin/dpgen", line 8, in sys.exit(main()) File "/opt/anaconda3/lib/python3.7/site-packages/dpgen/main.py",...