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

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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	0.77	0.77	0.79	0.80	0.81	0.82	0.83	0.84	0.85	0.85	0.86	0.86	0.87	0.87	0.88
# Exchanges	3825	3832	3913	4001	4042	4128	4149	4177	4209	4285	4323	4336	4352	4365	4394
Avg. # Exchanges	0.77	0.77	0.78	0.80	0.81	0.83	0.83	0.84	0.84	0.86	0.86	0.87	0.87	0.87	0.88

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	0.7872	0.5143
RMSd_exp	0.8816	0.3179
RMSdist_first	0.2488	0.1332
RMSdist_exp	0.4229	0.0794

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	2.8800	0.0308
RgyrX	1.8602	0.0241
RgyrY	2.7109	0.0380
RgyrZ	2.4037	0.0272

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.5175
Standard deviation (Å)	0.4804

Atoms list

Atom name	Fluctuation (Å)
C1	0.156
C2	0.162
C3	0.146
C4	0.329
N1	1.409
N2	0.353
N3	0.34
N4	0.187
O1	1.372
O2	1.355
O3	0.451
S1	0.161
S2	0.307

3D View

Fluctuation Plot