Dear ALL:
I am Peter.Now I have some problems about AMBER. When I run "MMPBSA.py -O -i mmpbsa.in -sp comp_wat.prmtop -cp comp.prmtop -rp res.prmtop -lp ligand.prmtop -y md1.mdcrd",there's something wrong like:
"staring gb calculation...
bad atom type:i
calculating receptor contribution...
calculationg complex contribution...
bad atom type:i"
My mmpbsa.in is:
"Input file for running PB and GB
&general
startframe=34, endframe=50, interval=1, verbose=1,
/
&gb
igb=5, saltcon=0.100
&pb
istrng=0.100,
/
#&nmode
#maxcyc=50000,
"
My ligand has Iodine and my ligand.prmtop is in the accessory.
What could I do for this? Hope for your reply!Thanks!
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Received on Fri Sep 04 2015 - 22:00:03 PDT
