Package name: (3r,12r)-3-amino-12-methyltetradecanoic acid

Package ID: 766
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:46
Modified at 2016-09-03 23:05:46


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:05:46 | Modified at 2016-09-03 23:05:46 | [download zip]
Type Description Hash (SHA1)
Topology AFC-neutral.itp 9e6c71ab35cda9104c1f5a65416507fa129090fe
Structure AFC-neutral.pdb bfe6da9f32f9372150081a60fbd6e62e8b87284f

Compound details

Ligand code AFC
Molecule identifier F8494C24AB891F24
Displayed name (3r,12r)-3-amino-12-methyltetradecanoic acid
Canonical IUPAC name
Formula C15H31NO2
Molecular weight 257.42
Charge 0
Number of atoms 49
PubChem CID
Other names


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (