error gmx_MMPBSA run

26 views

waiting_user_response

Skip to first unread message

EAlc

unread,

Mar 20, 2022, 5:46:19 AM3/20/22

to gmx_MMPBSA

Hi, I got the following error when I tried to run gmx_MMPBSA:

"[ERROR ] MMPBSA_Error /home/edwin/miniconda3/envs/AmberTools21/bin/parmchk2 failed when querying ligand.mol2.

Attached is a copy of the log file.

Thanks and regards,

Edwin

gmx_MMPBSA.log

Mario Ernesto

unread,

Mar 20, 2022, 6:08:36 AM3/20/22

to EAlc, gmx_MMPBSA

there seems to be something wrong with the *.mol2 file... could you please send around the files you are using?

mmpbsa.in, md_0_10.tpr, index.ndx, md_0_10_noPBC.xtc (just a few frames) and ligand.mol2

cheers!

--
You received this message because you are subscribed to the Google Groups "gmx_MMPBSA" group.
To unsubscribe from this group and stop receiving emails from it, send an email to gmx_mmpbsa+...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/gmx_mmpbsa/c10332ef-94da-41d1-ac1b-076fa75ecd92n%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.

Reply all

Reply to author

Forward

0 new messages