Hi All,
I am trying to generate Amber topology (prmtop file) from the CHARMM
generated psf file using 'chamber' program in AmberTools13. I used the
following command.
chamber -top top_all36_combined.rtf -param par_all36_combined.prm -psf
step5_assembly.xplor_ext.psf -crd step5_assembly.pdb -p
step5_assembly.prmtop -inpcrd step5_assembly.inpcrd -cmap -verbose
However, it gives the following error:
############################################################
| *****************************************************
| * CHAMBER: Charmm psf to AMBER prmtop convertor *
| * *
| * v1.0 *
| * *
| * Written by: *
| * Mark J. Williamson *
| * Michael F. Crowley *
| * Ross C. Walker *
| * *
| *****************************************************
param par_all36_combined.prm
psf step5_assembly.xplor_ext.psf
5 FLAGs found in the PSF file header
PSF
EXT
CMAP
CHEQ
XPLOR
PSF file has label PSF
Checking for flag: EXT
Examining potential match: PSF
Examining potential match: EXT
EXT Found
EXTented file format is being used
PSF Title: * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) VERSION ON
JUL, 28. 2015.
PSF Title: * ASSEMBLE PREVIOUSLY GENERATED COMPONENTS (LIPID BILAYER,
PROTEIN, PORE WATER,
PSF Title: * DATE: 7/28/15 16:42:59 CREATED BY USER:
charmm-gui
<read_atom_data> natom 66211
*At line 2793 of file psfprm.F90 (unit = 20, file =
'step5_assembly.xplor_ext.psf')Fortran runtime error: Bad value during
integer read*
#################################################################
Please help!
Thanks in advance!
Kuldeep
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Received on Tue Aug 11 2015 - 13:30:04 PDT
