Hi,
I want to study the effect of temperature on the behavior of a polymer-water system between 273 and 373 K.
The main commands I use are:
#Min:
minimize 1.0e-06 1.0e-06 100000 100000
#Step1-equilibrium:
fix E1 all nvt temp 0 273 50 tchain 1
thermo 500
timestep 0.5
run 1000000
#Step2-equilibrium:
fix E2 all npt temp 273 273 50 iso 0.1 1 500
thermo 500
timestep 0.5
run 1000000
#Step3-Production:
fix M all npt temp 273 373 50 iso 1 1 500
thermo 500
timestep 0.5
run 2000000
Is minimization conducted at a certain temperature? At Step1, from which temp should we start increasing the temperature (I started from 0K)? At all, for the purpose of equilibration, is it correct to start from low temperatures and then increase it, or from high temperatures and then decrease to the desired temp? High temperatures may be deleterious and break the bonds, so I think 0 K is better.
For Production Run: Step3, is it better that we use npt or nvt?
Thank you very much