源码文件
subroutine IonMolecule( Nc, Xc, Yc, Zc, TYPEc, DAMPc, & Np, Xp, Yp, Zp, TYPEp, DAMPp, & Nham, Niongrs, CHARGE, BoxSi…
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源码文件
subroutine NewMaxima( Nsp, MaxSp, nmtype, DXYZ, DROT, NATT, NSUC ) implicit none integer, intent(in) :: Nsp integer…
源码文件
subroutine banner( FileName, Startstring, Infostring, & Hostname, Datestring, Timestring, Newflag ) ! This…
源码文件
subroutine LittleRead( InputFile, Nljgrs, Niongrs, NSp, Nham, Nstages, Nres ) implicit none ! InputFile contains the paramet…
源码文件
subroutine IntraTorsion( X, Y, Z, model, C, Uintra ) implicit none …
源码文件
Subroutine Remove( Nlj, Nion, MaxMol, MaxSp, MaxEE, Nmol, & Xlj, Ylj, Zlj, TYPElj, DAMPlj2, DAMPlj3, & Xion, Yion,…
源码文件
subroutine RealInteract( Nb, Xb, Yb, Zb, TYPEb, DAMPb, & Nmol, LENGTH, Nham, Niongrs, & CHARGE, BoxSize, Alpha, EN…
源码文件
subroutine RealMolecule( Nc, Xc, Yc, Zc, TYPEc, DAMPc, & Np, Xp, Yp, Zp, TYPEp, DAMPp, & Nham, Niongrs, CHARGE, Bo…
源码文件
subroutine Surf_Move( Ns, DX, DY, DZ, TYPEs, DAMPs, & Nham, Niongrs, CHARGE, BoxSize, & SUMQX, SUMQY, SUMQZ, SU…
源码文件
Subroutine ReGrow( Nlj, Nion, MaxMol, MaxSp, Nmol, & Xlj, Ylj, Zlj, TYPElj, DAMPlj2, DAMPlj3, & Xion, Yion, Zion, …