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
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
