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★ 小木虫(金币+0.5):给个红包,谢谢回帖交流
为什么自动产生的参数文件没有内容呢?
像下边:
!>>>>>> Combined CHARMM All-Hydrogen Parameter File for <<<<<<<<<
!>>>>>>>>> CHARMM22 Proteins and CHARMM27 Lipids <<<<<<<<<<
!from
!>>>> CHARMM22 All-Hydrogen Parameter File for Proteins <<<<<<<<<<
!>>>>>>>>>>>>>>>>>>>>>> August 1999 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
!>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<
!>>>>>> 410-706-7442 or email: alex,mmiris.ab.umd.edu <<<<<<<<<
!and ! \\\ CHARMM27 All-Hydrogen Lipid Parameter File ///////
! \\\\\\\\\ Developmental /////////////////////////
! Alexander D. MacKerell Jr.
! August 1999
! All comments to ADM jr. email:alex,mmiris.ab.umd.edu
! telephone: 410-706-7442
!
! +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
! + Residue topologies/parameters generated by PARATOOL. +
! + +
! + PARATOOL is an interactive tool for generation of force field parameters. +
! + and can be obtained free of charge from +
! + http://bioinf.charite.de/biophys/paratool +
! + +
! + Author: +
! + Jan Saam +
! + Institute of Biochemistry +
! + Charite Berlin +
! + Germany +
! + saam@charite.de +
! + +
! + CITATION: +
! + If you use PARATOOL or topologies/parameters generated by this program, +
! + please cite the following work: +
! + Saam, et al. (2006), ... +
! +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
! Parameters for components GLY THR
! To be used in combination with:
! F://20090703/par_all27_prot_lipid.inp
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb b0
!
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types Ktheta Theta0 Kub S0
!
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
IMPROPER
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!
!atom types Kpsi 0 psi0
!
NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
!adm jr., 5/08/91, suggested cutoff scheme
!
!V(Lennard-Jones) = Eps(i,j)*[(Rmin(i,j)/r(i,j))**12 - 2(Rmin(i,j)/r(i,j))**6]
!
!epsilon [kcal/mole]: Eps(i,j) = sqrt(eps(i) * eps(j))
!Rmin/2 [A]: Rmin(i,j) = Rmin/2(i) + Rmin/2(j)
!
!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
!
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