2-(3'-methoxyphenyl) benzimidazole-4-carboxamide (BZC) 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	33
Molecule charge (simulated)	0
System number of atoms	1500
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	0.88	0.88	0.88	0.88	0.89	0.89	0.89	0.89	0.89	0.89
# Exchanges	4345	4372	4354	4375	4426	4402	4393	4445	4437	4443	4455	4454	4460	4496	4502
Avg. # Exchanges	0.87	0.87	0.87	0.88	0.89	0.88	0.88	0.89	0.89	0.89	0.89	0.89	0.89	0.90	0.90

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	1.2446	0.6417
RMSd_exp	1.1855	0.4377
RMSdist_first	0.4124	0.2009
RMSdist_exp	0.3988	0.1431

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	3.6439	0.0645
RgyrX	3.3593	0.0775
RgyrY	3.3870	0.1786
RgyrZ	1.9392	0.0914

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.8002
Standard deviation (Å)	0.5669

Atoms list

Atom name	Fluctuation (Å)
C	0.136
N	0.343
C1	0.361
N1	0.565
C2	0.472
C3	0.79
C4	0.175
C5	0.5
C6	0.369
C7	0.717
C8	0.58
N2	0.972
O	0.828
C9	0.607
C10	1.704
C11	0.439
O1	1.461
C12	0.862
C13	1.887
C14	2.236

3D View

Fluctuation Plot