(1s,4s)-4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (SRE) Summary

TRAJECTORIES

METADATA

Parameter	Value
Method	HamiltonianREMD
Number of MD replicas	16
Lenght 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	38
Molecule charge (simulated)	1
System number of atoms	1412
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	0.87	0.87	0.87	0.87	0.88	0.87	0.88	0.88	0.88	0.88	0.89	0.89	0.89	0.89	0.89
# Exchanges	4385	4358	4370	4350	4357	4371	4396	4393	4414	4431	4443	4456	4434	4486	4468
Avg. # Exchanges	0.88	0.87	0.87	0.87	0.87	0.87	0.88	0.88	0.88	0.89	0.89	0.89	0.89	0.90	0.89

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	0.3494	0.1572
RMSd_exp	0.3893	0.1639
RMSdist_first	0.2184	0.1038
RMSdist_exp	0.2366	0.0920

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	3.3262	0.0625
RgyrX	2.1523	0.0493
RgyrY	2.8041	0.0790
RgyrZ	3.1024	0.0839

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.3163
Standard deviation (Å)	0.1637

Atoms list

Atom name	Fluctuation
CL	0.0589
CL1	0.0413
N	0.0376
C	0.0223
C1	0.0381
C2	0.0211
C3	0.0362
C4	0.0154
C5	0.013
C6	0.0154
C7	0.0253
C8	0.0224
C9	0.0298
C10	0.0327
C11	0.0265
C12	0.025
C13	0.086
C14	0.0254
C15	0.0389
C16	0.0213

3D View

Fluctuation Plot