Dear Sir,
With reference to the archive in the amber mail list:
http://archive.ambermd.org/201106/0687.html
I came to know that you were able to execute CHAMBER successfully. I would
like to clarify regarding the same.
I wrote a new psf file in the regular charmm parameter by modifying the
last line of my psfgen as:
*writepsf charmm xyz.psf. *
So now I suppose my psf is compatible for running chamber.
I am running the command :
*chamber -top top_all36_cgenff.rtf -param par_all36_cgenff.prm -psf
ligand2.psf -crd ligand.pdb -p test.prmtop -cmap -verbose*
to convert my psf to amber prmtop.
But I get the following error message:
At line 2255 of file psfprm.F90 (unit = 20, file = 'ligand2.psf')
*Fortran runtime error: End of file*
As per Dr.Mark's suggestion in the thread:
http://archive.ambermd.org/201102/0480.html
I have also ensured that the the ATTTYPES match between my rtf and psf.
If I use the same ATTTYPES as in rtf instead of the numbers, I get the
error:
*Fortran runtime error: Bad value during integer read*
Kindly provide your valuable suggestions in this regard.
Thanks in advance for your help.
Yours sincerely,
Revathi.S
M.S. Research Scholar
Indian Institute Of Technology, Madras
India
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Received on Mon Oct 21 2013 - 23:00:02 PDT
