Hi
I have taken a psf file from the charmm for ala.psf but when I use chamber I
get the same error as reported earlier. The psf format should be the
original charmm and the command is the one from the tutorial
chamber -top top_all27_prot_na.rtf -param par_all27_prot_na.prm -psf ala.psf
-crd ala.pdb -cmap
PSF
2 !NTITLE
* MBOND/CHARMM TEST : GENERATION OF ALANINE DIPEPTIDE USING UNITED ATOM
FORCEFI
* DATE: 7/31/95 15:47:18 CREATED BY USER:
alper
12 !NATOM
1 DIPE 1 ACE CH3 14 0.000000E+00 15.0350 0
2 DIPE 1 ACE C 11 0.550000 12.0110 0
3 DIPE 1 ACE O 51 -0.550000 15.9994 0
4 DIPE 2 ALA N 38 -0.350000 14.0067 0
5 DIPE 2 ALA H 1 0.250000 1.00800 0
6 DIPE 2 ALA CA 12 0.100000 13.0190 0
7 DIPE 2 ALA CB 14 0.000000E+00 15.0350 0
8 DIPE 2 ALA C 11 0.550000 12.0110 0
9 DIPE 2 ALA O 51 -0.550000 15.9994 0
10 DIPE 3 CBX N 38 -0.350000 14.0067 0
11 DIPE 3 CBX H 1 0.250000 1.00800 0
12 DIPE 3 CBX CA 14 0.100000 15.0350 0
could be something other than the fomat issue?
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Received on Fri Sep 24 2010 - 07:30:07 PDT
