5-acetamido-1,3,4-thiadiazole-2-sulfonamide (AZM) Summary

TRAJECTORIES

METADATA

Parameter	Value
Method	HamiltonianREMD
Number of MD replicas	16
Length of the MD simulations (ns)	10
Number of steps between exchanges	100
Force Field	General Amber Force Field (GAFF)
Charge scheme	Semi-Empirical (AM1)
REMD Progression	Geometric Progression
Initial (low) temperature (K) / Scaling factor	298 / 1
Final (high) temperature (K) / Scaling factor	498 / 0.59
Molecule number of atoms	19
Molecule charge (simulated)	0
System number of atoms	1318
Box size in simulations (nm)	0.8
Solvent model	TIP3P
Box type in simulations	Octahedron
MD ensemble	NVT

3D View

Download PDB + Trajectory

0

REMD stats

Open Replica Exchange chart

	1-2	2-3	3-4	4-5	5-6	6-7	7-8	8-9	9-10	10-11	11-12	12-13	13-14	14-15	15-16
Probabilities	0.76	0.77	0.79	0.80	0.81	0.83	0.84	0.84	0.85	0.85	0.86	0.86	0.87	0.87	0.88
# Exchanges	3793	3860	3925	4036	4063	4115	4180	4236	4279	4252	4274	4291	4351	4378	4389
Avg. # Exchanges	0.76	0.77	0.79	0.81	0.81	0.82	0.84	0.85	0.86	0.85	0.85	0.86	0.87	0.88	0.88

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	0.8419	0.4489
RMSd_exp	0.7884	0.4912
RMSdist_first	0.2781	0.1212
RMSdist_exp	0.2859	0.1113

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	2.8804	0.0316
RgyrX	2.2726	0.0494
RgyrY	2.7134	0.0451
RgyrZ	2.0158	0.0190

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.5313
Standard deviation (Å)	0.4755

Atoms list

Atom name	Fluctuation (Å)
C1	0.179
C2	0.175
C3	0.152
C4	0.342
N1	1.429
N2	0.411
N3	0.415
N4	0.184
O1	1.373
O2	1.336
O3	0.444
S1	0.152
S2	0.315

3D View

Fluctuation Plot