[gmx-users] pdb2gmx -inter automatised ?

Christian Fufezan 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

Christian Fufezan

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