GROMACS version: 2021.3
GROMACS modification: No
What are the recommended strategies for determining mechanical properties of polymer systems generated using CHARM-GUI polymer builder (melt solution)?
Configuration: Polymer L-PLA or PLA(S) with different chain lengths (50, 75, 100 monomers).
Production mdp Parameters:
integrator = md
dt = 0.002
nsteps = 500000
nstxtcout = 50000
nstvout = 50000
nstfout = 50000
nstcalcenergy = 100
nstenergy = 1000
nstlog = 1000
;
cutoff-scheme = Verlet
nstlist = 20
vdwtype = Cut-off
vdw-modifier = Force-switch
rvdw_switch = 1.0
rvdw = 1.2
rlist = 1.2
rcoulomb = 1.2
coulombtype = pme
;
tcoupl = Nose-Hoover
tc_grps = SYSTEM
tau_t = 1.0
ref_t = 275
;
pcoupl = Parrinello-Rahman
pcoupltype = isotropic
tau_p = 5.0
compressibility = 4.5e-5
ref_p = 1.0
;
constraints = h-bonds
constraint_algorithm = LINCS
continuation = yes
;
nstcomm = 100
comm_mode = linear
comm_grps = SYSTEM
;