[gmx-users] pdb2gmx -inter automatised ?
fufezan at uni-muenster.de
Mon Aug 11 18:30:08 CEST 2008
Dear gmx users,
I am new to MD and working my way through some tutorials. I saw that
pdb2gmx has the "-inter" flag which is used to specify which
conformers/protonation stats should be used.
Is there a way in which this can be automatised ?
For example, lets say I have a list.txt
HIS A 105 -> HISB
and I would like to use that list for all runs to be used.
Thanks in Advance
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