1-(phenyl-1-cyclohexyl)piperidine (1PC) 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	44
Molecule charge (simulated)	1
System number of atoms	1229
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	0.89	0.89	0.89	0.89	0.89	0.89	0.89	0.90	0.90	0.90	0.90	0.90	0.90	0.90	0.90
# Exchanges	4434	4380	4454	4445	4440	4476	4478	4472	4488	4507	4495	4512	4500	4533	4535
Avg. # Exchanges	0.89	0.88	0.89	0.89	0.89	0.90	0.90	0.89	0.90	0.90	0.90	0.90	0.90	0.91	0.91

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	0.5770	0.4405
RMSd_exp	0.5710	0.4044
RMSdist_first	0.2767	0.1532
RMSdist_exp	0.2503	0.1208

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	2.9447	0.0310
RgyrX	2.4704	0.0508
RgyrY	2.2845	0.0448
RgyrZ	2.4527	0.0371

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.4697
Standard deviation (Å)	0.3828

Atoms list

Atom name	Fluctuation (Å)
C	0.501
C1	0.131
C2	0.269
C3	0.343
C4	0.34
C5	0.322
C6	0.232
C7	0.157
C8	0.252
C9	0.244
C10	0.251
C11	0.226
C12	0.187
N	0.318
C13	1.183
C14	1.19
C15	1.163
C16	1.145

3D View

Fluctuation Plot