[gmx-users] How to ask pdb2gmx to print all parameters in the itp file
emiemismile at hotmail.com
Fri Feb 15 17:57:13 CET 2008
Dear all gmx users,
I am converting the parameters in "itp" file into DL_POLY format, and will be using it in my own version of DL-poly.
I was wondering if there is a way to ask pdb2gmx or some other utilities in Gromacs to print all the parameters into itp, so I don't have go to the database and find them out.
eg. the default pdb2gmx generated itp have this format
[ angles ]
; ai aj ak funct c0 c1 c2 c3
1 2 3 1
1 2 4 1
1 2 5 1
3 2 4 1
instead of leaving c0, c1.. blank, I want the exact values of them printed .
Is there a way to this in Gromacs ?
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