You do not have permission to delete messages in this group
Copy link
Report message
Show original message
Either email addresses are anonymous for this group or you need the view member email addresses permission to view the original message
to gmx_MMPBSA
Hi everybody!
I want to ask you if is correct to use gmx_MMPBSA with a trajectory that has the solvent box expanded due to the usage of "-pbc nojump".
Which command to remove PBC conditions do you recommend?
marioe911116
unread,
Nov 13, 2023, 3:41:55 PM11/13/23
Reply to author
Sign in to reply to author
Forward
Sign in to forward
Delete
You do not have permission to delete messages in this group
Copy link
Report message
Show original message
Either email addresses are anonymous for this group or you need the view member email addresses permission to view the original message
to gmx_MMPBSA
The explicit solvent is not needed to perform MMPB(GB)SA calculations. As long as the complex is not "broken" due to PBC it should work fine. For more info, please check: