icsa_pdb=42
itorkcc=43
ithetkcc=44
+ itube=45
C Lipidic input file for parameters range 60-79
iliptranpar=60
C input file for transfer sidechain and peptide group inside the
call MPI_Group_free(cont_to_group,ierr)
call MPI_Type_contiguous(3,MPI_DOUBLE_PRECISION,MPI_UYZ,IERROR)
call MPI_Type_commit(MPI_UYZ,IERROR)
+ call MPI_Type_contiguous(maxcontsshi,MPI_INTEGER,MPI_I50,IERROR)
+ call MPI_Type_commit(MPI_I50,IERROR)
call MPI_Type_contiguous(18,MPI_DOUBLE_PRECISION,MPI_UYZGRAD,
& IERROR)
call MPI_Type_commit(MPI_UYZGRAD,IERROR)
+ impishi=maxcontsshi*3
+ call MPI_Type_contiguous(impishi,MPI_DOUBLE_PRECISION,
+ & MPI_SHI,IERROR)
+ call MPI_Type_commit(MPI_SHI,IERROR)
call MPI_Type_contiguous(2,MPI_DOUBLE_PRECISION,MPI_MU,IERROR)
call MPI_Type_commit(MPI_MU,IERROR)
call MPI_Type_contiguous(4,MPI_DOUBLE_PRECISION,MPI_MAT1,IERROR)