Many thanks Alex for your reply :)
You have pressure scaling and LINCS convergence issues, suggesting that
> the starting configuration is far from equilibrium, as well as
> potentially other issues.
>
> How to check if my starting configuration is far from equilibrium ? I
checked the Temperature
You have pressure scaling and LINCS convergence issues, suggesting that
the starting configuration is far from equilibrium, as well as
potentially other issues.
Gromos FF is not appropriate for graphene, and neither is turning C-C
bonds into LINCS constraints, as set by your 'all-bonds' --
Hello everyone,
I am simulating the evaporation of non protein molecules on a graphene
sheet. I am using gromos force field and hence the lincs constrain are set
to all-bonds. I have done the energy minimization and NVT
successfully without any warnings. During the NPT equilibiration I got
