Dear all
I'm trying to run MMPBSA Qm/MM calculations but I have some problems:
1) Even though I define ligand, receptor and complex qm-charge the
program ignores these numbers and the qm-charge unspecified in the
generated inputs file.
2) To overcome the first problem, I tried to use -make-mdins and then
-use-mdins putting the charge in the generated files.
However when I use the -use-mdins command the existing inputs are
automatically deleted.
I'm using my personal workstation so I can exclude automatic cleaning procedure.
Can you help me?
This is my input file
Input file for running PB and GB in serial
&general
startframe=1, endframe=20, interval=10, verbose=1, search_path=1,
receptor_mask=":1-358", ligand_mask=":359"
/
&gb
igb=5, ifqnt=1, qmcharge_com=-1, qmcharge_rec=-1, qmcharge_lig=0,
qm_residues="61, 359", qm_theory="PM6",
/
thanks
Jacopo
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Received on Fri Oct 04 2013 - 01:30:04 PDT
