A uncertainty about trajectory file in g_mmpbsa caculation

Skip to first unread message


Mar 23, 2020, 9:53:36 AM3/23/20
to g_mmpbsa Mailing List

Hi everyone!

     I just want to use g_mmpbsa tool for protein to protein binding energy calculation.  And I had noticed that the trajectory file (*.xtc) didn't have any water or salt molecules in tutorials.  Don't  g_mmpbsa tools need water and salt components for calculation? or some solvation model had inserted into g_mmpbsa program to be considered.  So, please tell me how do I tackle the trajectory file, to keep or discard the water? 

Thanks! Please help me!

wang ning 
Reply all
Reply to author
0 new messages