Re: [AMBER] mmgbsa tricky output: PART 2

From: Amor San Juan <>
Date: Mon, 5 Jul 2010 23:48:35 -0700 (PDT)

As posted previously, I face result of mmgbsa with a large value of -1600 kcal/mol. I received suggestion that "If the trajectories are okay, you might want to use one snapshot to
 run the job by hand to find out why ..."

Can anyone here kindly inform me how to make a snapshot run by hand? I took the generated snapshot from the complex and now for me to run a production, I need to put water molecules in a box. Does this mean I will use leap to add water and perform minimization and heating again prior running a production.


AMBER mailing list
Received on Tue Jul 06 2010 - 00:00:04 PDT
Custom Search