#7 CHARMm

[Geoff Hutchison]

CHARMm file format should be supported as this was
supported in the original Babel 1.X

[xhong]

Logged In: YES
user_id=1253571

I also think CHARMm file format should be supported. The
original Babel supported it, and CHARMm is very widely
used.

[Nobody/Anonymous]

Logged In: NO

I also think CHARMm file format should be supported it is
widely used.

Here is a durty f77 fix for .charmm -> pdb translation.

Hope it helps...

Arnaud Blondel ablondel"hâte"pasteur.fr

  program babel

C...
implicit none
C...
integer i,j
character80 line,olin
character4 tmp
C...
100 Continue
read(5,'(a)',end=1000,err=1000) line
if (line(1:1).eq.'*') then
line(6:80)=line(1:75)
line(1:7)='REMARK '
write(6,'(a)') line
elseif (line(45:45).eq.' ') then
line(8:80)=line(1:73)
line(1:7)='REMARK '
write (6,'(a)') line
else
olin(1:6)='ATOM '
C atomnum
olin(7:11)=line(1:5)
olin(12:13)=' '
C type
if (line(20:20).eq.' ') then
olin(14:16)=line(17:19)
else
olin(13:16)=line(17:20)
endif
olin(17:17)=' '
C resname
olin(18:21)=line(12:15)
C resid
olin(22:26)=line(6:10)
olin(27:30)=' '
C x
olin(31:38)=line(21:28)
read(line(26:28),'(i3)') i
read(line(29:29),'(i1)') j
if ((j.ge.5).and.(i.lt.999)) then
write(tmp,'(i4)') i+1001
olin(36:38)=tmp(2:4)
endif
C y
olin(39:46)=line(31:38)
read(line(36:38),'(i3)') i
read(line(39:39),'(i1)') j
if ((j.ge.5).and.(i.lt.999)) then
write(tmp,'(i4)') i+1001
olin(44:46)=tmp(2:4)
endif
C z
olin(47:54)=line(41:48)
read(line(46:48),'(i3)') i
read(line(49:49),'(i1)') j
if ((j.ge.5).and.(i.lt.999)) then
write(tmp,'(i4)') i+1001
olin(52:54)=tmp(2:4)
endif

C beta
olin(55:80)=' 1.00 0.00 '

     olin(61:66)=line(62:67)
     read(line(66:67),'(i2)') i
     read(line(68:68),'(i1)') j
     if ((j.ge.5).and.(i.lt.99)) then
        write(tmp,'(i4)') i+1001
        olin(65:66)=tmp(3:4)
     endif

C end
olin(73:76)=line(52:56)
write (6,'(a)') olin
endif
goto 100
1000 continue
write(6,'(a)') 'END'
END

C 1 2 3 4 5 6
7
C23456789012345678901234567890123456789012345678901234567890123456789012
CTOM 1 N PRO 1 11.294 4.492 5.506 1.00
0.00
CTOM 60 N THR 6 -6.793 0.123 7.227 0.00
0.17 ALCR
C 60 6 THR N -6.79326 0.12279 7.22699 ALCR 6
0.16719
C 1 1 PRO N -11.29359 4.49191 5.50616 DHF1 1
5.50616
C 1 1 PRO N 9999.2935 9999.49191 5.50616 DHF1 1
5.50616

[Bjoern]

Any progress here?

Would be nice if openbabl could at least convert PDB -> CHARMm .crd and .psf files and vice-versa.

Kind regards
spamsuxx