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	1327
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	0.76	0.78	0.79	0.80	0.81	0.82	0.83	0.84	0.85	0.85	0.86	0.87	0.87	0.87	0.87
# Exchanges	3823	3873	3921	3991	4072	4123	4118	4219	4273	4254	4305	4350	4344	4368	4346
Avg. # Exchanges	0.76	0.77	0.78	0.80	0.81	0.82	0.82	0.84	0.85	0.85	0.86	0.87	0.87	0.87	0.87

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	0.7636	0.4991
RMSd_exp	0.8114	0.4042
RMSdist_first	0.2626	0.1182
RMSdist_exp	0.3386	0.0937

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	2.8793	0.0302
RgyrX	2.0244	0.0277
RgyrY	2.6409	0.0351
RgyrZ	2.3466	0.0461

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.5235
Standard deviation (Å)	0.4771

Atoms list

Atom name	Fluctuation (Å)
C1	0.153
C2	0.17
C3	0.148
C4	0.333
N1	1.386
N2	0.391
N3	0.365
N4	0.188
O1	1.362
O2	1.386
O3	0.438
S1	0.175
S2	0.311

3D View

Fluctuation Plot