Below is a list of free files to download. Please reference our lab if you use these in any public form, i.e., publications or presentations.
- Hydrate equilibrium with a fugacity-based model (please contact Dr. Klauda)
- DPPC Bilayer (323.15K, A=64 Â/lipid, 50ns, 72 lipids): PDB, CHARMM PSF, X-Plor/NAMD PSF, and CHARMM CRD
- DPPC Bilayer (323.15K, A=64 Â/lipid, 50ns, 288 lipids): CHARMM PSF, X-Plor/NAMD PSF, and CHARMM CRD
- DMPC Bilayer (303.15K, A=60.7 Â/lipid, 50ns, 72 lipids): PDB, CHARMM PSF, and CHARMM CRD
- POPE Bilayer (310.15K, A=65.2 Â/lipid, 10ns, 340 lipids, noLRCs): CHARMM PSF, X-Plor/NAMD PSF, and CHARMM CRD
- DPPC Monolayer (323.15K, A=64 Â/lipid, 25ns, 80 lipids): PDB, CHARMM PSF, and CHARMM CRD
- CHARMM27r (C27r, revised C27 for aliphatic chain of lipids): Par/Top files
- CHARMM27rn (C27rn, force field for nitro compounds): Par/Top files
- AMBER99 for use in CHARMM: Par/Top files (NOTE: CHARMM needs to be compiled with the AMBER keyword in the pref.dat file to be consistent with AMBER conversion factors)
- AMBER99SB for use in CHARMM (Hornak, V., et al. Proteins: S.F.B. 65:712 (2006)): Par/Top files (NOTE: CHARMM needs to be compiled with the AMBER keyword in the pref.dat file to be consistent with AMBER conversion factors)
- AMBER99-bs0 for use in CHARMM (Perez, A. et al. BJ. 92: 3817 (2007)): Par/Top files (NOTE: CHARMM needs to be compiled with the AMBER keyword in the pref.dat file to be consistent with AMBER conversion factors)
