Dear all,
Lammps version - 29th Oct 2020
I am trying to calculate the free energy difference using the compute fep command for a water-graphite system. The property which is being perturbed is epsilon, and the pair style used is hybrid lj/cut/coul/long. The problem I am having is that my output file contains only 0 in the 2nd column and 1 in 3rd column. I would be grateful, if somebody provides me with any kind of suggestion. the input files are given in a link below.
The system is actually a short run to see whether it is giving any meaningful result or not.
Thank you,
Devargya Chakraborty
https://drive.google.com/drive/folders/12qRn5F7bIt7TyM_hV2OQIgYXxHYyPtGe?usp=sharing
using pair style hybrid with just a single pair style is a pointless operation.
have you tried without the hybrid keyword and correspondingly adapted pair_coeff statements?
Axel.
I should be using a different pair style along with the hybrid one. Actually I didn’t get your point completely. I have made the system based on a certain literature. are you saying I should omit the hybrid part in the code and run it.
thank you,
Devargya
pair style hybrid is useful when you want to use multiple pair styles at the same time, but - as i stated before - it is rather pointless for just a single pair style.
and it prohibits certain operations that would required additional programming in the feature to handle hybrid sub-styles correctly.
Axel.
No change is observed after removing the hybrid keyword.
the log file shows that epsilon is changing with change in lambda.
couldn’t figure out what i am missing.