3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid (GKN) 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	47
Molecule charge (simulated)	0
System number of atoms	2930
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	0.88	0.89	0.88	0.88	0.89	0.89	0.89	0.89	0.89	0.89	0.89
# Exchanges	4409	4378	4406	4451	4370	4421	4423	4387	4452	4456	4460	4411	4454	4439	4453
Avg. # Exchanges	0.88	0.88	0.88	0.89	0.87	0.88	0.88	0.88	0.89	0.89	0.89	0.88	0.89	0.89	0.89

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	1.5967	0.4452
RMSd_exp	1.4679	0.2810
RMSdist_first	0.6313	0.2584
RMSdist_exp	0.6012	0.1800

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	5.1320	0.1500
RgyrX	4.8133	0.1514
RgyrY	4.8178	0.1847
RgyrZ	2.5063	0.0551

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	1.1273
Standard deviation (Å)	0.5703

Atoms list

Atom name	Fluctuation (Å)
C22	1.885
C21	1.929
C18	1.044
C26	2.214
C25	2.2
C24	1.415
C4	0.748
C8	0.779
C13	0.577
C7	0.414
C12	0.616
O16	1.57
N15	0.792
C3	0.393
C1	0.502
C2	0.575
C5	1.39
C10	1.42
C14	0.787
C11	1.385
C6	1.322
C17	0.961
O20	1.982
N19	0.59
C23	0.692

3D View

Fluctuation Plot