1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea (BMU) 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	40
Molecule charge (simulated)	0
System number of atoms	2107
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	0.89	0.89	0.89	0.89	0.89	0.90
# Exchanges	4333	4442	4408	4435	4396	4465	4421	4411	4439	4461	4451	4407	4483	4479	4498
Avg. # Exchanges	0.87	0.89	0.88	0.89	0.88	0.89	0.88	0.88	0.89	0.89	0.89	0.88	0.90	0.90	0.90

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	1.1780	0.3072
RMSd_exp	1.1177	0.2994
RMSdist_first	0.4840	0.1380
RMSdist_exp	0.4887	0.1295

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	4.2220	0.0575
RgyrX	2.1821	0.0305
RgyrY	4.0234	0.0700
RgyrZ	3.8336	0.0728

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.7711
Standard deviation (Å)	0.4538

Atoms list

Atom name	Fluctuation (Å)
C1	0.294
O1	0.885
N2	0.639
C3	0.33
C4	1.226
C5	1.194
C6	0.372
CL6	0.783
C7	1.244
C8	1.2
N9	0.626
C10	0.369
C14	0.344
C13	0.146
N12	0.351
N11	0.44
C15	0.793
C17	1.502
C18	1.607
C19	1.47
C16	0.378

3D View

Fluctuation Plot