Lizhu Zhang

Initializing a large number of CVs

5

Hi PLUMED developers, I am using GROMACS 2018. In my simulation, I need to calculate large amount (~10^4) of CVs. However, I found that it takes ~30 mins to initialize...

Hi PLUMED developers, I am wondering whether PLUMED driver is parallelized. I am calculating RCT in a MetaD where 4 CVs are biased. I cannot calculate RCT on the fly...

How to save sample configurations?

4

Hi QMCPACK developers, In my calculations, I need access to the position of electrons of all the samples. I am wondering how to do this when using QMCPACK with Nexus....

Adding Arbitrary Terms into the Hamiltonian

2

Hi QMCPACK developers, I am wondering if I want to add arbitrary terms into the Hamiltonian, which part of the code I should take a look at and in which...