共用的參數會放在檔案裡面,像是:
- atom_nom.tbl:hydrogen atom naming systems
有XPLOR, MSI, GROMACS三種命名方式 - atommass.dat:原子質量
- defselection.dat:預設選group的資料放在這邊,與make_ndx有關
- dgsolv.dat:Atomic solvation parameters,也就是 free energy of solvation (kcal/mol) per unit of solvent exposed area (Å^2)
- eletroneg.dat:電負度
- elements.dat:元素與原子序
- flexwat-ferguson.itp:D. M. Ferguson: Parametrization and Evaluation of a Flexible Water Model
- nsfactor.dat:Neutron scattering factors for elements
- residue.dtd:GROMACS Data type description (DTD) 好像是GROMACS 3.1的舊東西
- residues.xml:每個residue有哪些atoms的XML檔案
- sfactor.dat:Scattering factors for elements
- spc216.gro:放了216個水分子,用來加水用的
216H2O, WATJP01, SPC216, SPC-MODEL, 300K, BOX(M)=1.86206NM, WFVG, MAR. 1984 - surface.dat:氨基酸的表面積
- sw.itp:Water with Novel Shell Model Potentials
- tip4p.gro:216 TIP4P Water Molecules Equilibrated for 20 ps at 300 K
- tip5p.gro:512 TIP/5P, equilibrated in NPT simulation at 300 K with PME
沒有留言:
張貼留言