3-pyridin-4-yl-2,4-dihydro-indeno[1,2-.c.]pyrazole 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	33
Molecule charge (simulated)	0
System number of atoms	1197
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	0.88	0.88	0.88	0.88	0.89	0.89	0.89	0.89	0.89	0.90	0.90	0.90	0.90	0.90	0.90
# Exchanges	4419	4409	4444	4424	4432	4484	4490	4484	4434	4469	4480	4483	4471	4471	4518
Avg. # Exchanges	0.88	0.88	0.89	0.88	0.89	0.90	0.90	0.90	0.89	0.89	0.90	0.90	0.89	0.89	0.90

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	0.5679	0.2090
RMSd_exp	-	-
RMSdist_first	0.2776	0.0860
RMSdist_exp	-	-

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	2.8209	0.0229
RgyrX	2.6052	0.0492
RgyrY	1.9365	0.0407
RgyrZ	2.3178	0.0470

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.2587
Standard deviation (Å)	0.1730

Atoms list

Atom name	Fluctuation
O	0.0877
C	0.023
C1	0.0485
C2	0.0254
C3	0.0102
N	0.0101
C4	0.0103
C5	0.0093
C6	0.0162
C7	0.0254
C8	0.0276
C9	0.0206
C10	0.0144
O1	0.024
N1	0.0274
C11	0.0225
C12	0.028
C13	0.0283
C14	0.0326

3D View

Fluctuation Plot