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ff's Introduction

Force-field ports

Port of force fields useful for RNA or RNA/protein complexes.

Presently implements:

  • AMBER99SB-ildn-star (ff99sb-star-ildn.tgz from gromacs force-field repository).
  • Parmbsc0 corrections for DNA and RNA (Perez et al, 2007), merged from amber99sb_parmbsc0.ff.tgz taken from gromacs force-field repository. Gromacs port by Guy et al (2012).
  • Chi-OL3 corrections for RNA (Zgarbova et al, 2011), implemented and validated locally against leaprc.ff14SB from amber14.
  • Ions from Joung and Cheatam (2008), implemented and validated locally against frcmod.ionsjc_tip3p from amber14.
  • Mg ions from Allner et al (2012), implemented and tested locally.

Local ports and validations by Sandro Bottaro and Giovanni Bussi, with the help of Maria Darvas and Giovanni Pinamonti.

USE AT YOUR OWN RISK!!

ff's People

Contributors

giovannibussi avatar

Stargazers

Safaa Sader avatar Hao Wu avatar avatar Yingfei(Jeremy) Xiang avatar avatar Professor D avatar Jakob Steuer avatar kangsgo avatar Tomasz Żok avatar avatar Aayush Deshraj avatar

Watchers

James Cloos avatar Toni G avatar avatar Professor D avatar Andrea Cesari avatar Sandro avatar Johannes Wagner avatar Vojtech Mlynsky avatar avatar

Forkers

a-cesari mfornace daleang jjfsteuer superxiang valeriopiomponi mandar5335 akosny

ff's Issues

typo in ffnonbonded.itp

The Br entry in ffnonbonded.itp has a typo in the sigma value. Needs to change 4.64693-01 --> 4.64693e-01

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