Difference between revisions of "AMBER forcefield"
m (some disambiguation) |
m |
||
Line 1: | Line 1: | ||
+ | :''This page contains information about the AMBER [[Force fields |forcefield]]. See [[AMBER_--_Assisted_Model_Building_with_Energy_Refinement | the AMBER package]] for information about the computer code.'' | ||
{{Stub-general}} | {{Stub-general}} | ||
{{Numeric}} | {{Numeric}} | ||
− | |||
− | |||
==Force field== | ==Force field== | ||
<math>E_{\rm total} = \sum_{\rm bonds} K_r (r - r_{eq})^2 | <math>E_{\rm total} = \sum_{\rm bonds} K_r (r - r_{eq})^2 |
Revision as of 12:02, 5 February 2008
- This page contains information about the AMBER forcefield. See the AMBER package for information about the computer code.
Contents
Force field
Parameters
ff94
ff96
ff98
ff99
Param99 was developed for organic and biological molecules using the restrained electrostatic potential (RESP) approach to derive the partial charges:
ff02
The ff02 force field is a polarisable variant of ff99. The charges were determined at the B3LYP/cc- pVTZ//HF/6-31g* level, and hence are more like "gas-phase" charges.