Ibuprofen (IBP) 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	32
Molecule charge (simulated)	-1
System number of atoms	1337
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	0.85	0.85	0.86	0.85	0.86	0.86	0.86	0.86	0.86	0.86	0.87	0.87	0.87	0.88	0.87
# Exchanges	4228	4281	4285	4224	4276	4315	4341	4329	4296	4293	4303	4305	4366	4377	4366
Avg. # Exchanges	0.85	0.86	0.86	0.84	0.86	0.86	0.87	0.87	0.86	0.86	0.86	0.86	0.87	0.88	0.87

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	1.3334	0.3009
RMSd_exp	1.3074	0.2376
RMSdist_first	0.5731	0.1755
RMSdist_exp	0.5309	0.1804

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	3.2923	0.0638
RgyrX	1.5188	0.0524
RgyrY	3.0748	0.0696
RgyrZ	3.1481	0.0852

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.9863
Standard deviation (Å)	0.3948

Atoms list

Atom name	Fluctuation (Å)
C1	0.4
C2	0.82
C3	0.489
C4	1.432
C5	1.472
C6	0.571
C7	1.435
C8	0.371
C9	1.235
C10	1.246
C11	0.536
C12	1.152
C13	1.097
O1	1.244
O2	1.294

3D View

Fluctuation Plot