Dear Amber Users,
I am doing cMD simulation of protein-ligand complex. Complex contains
ligand and ATP analog with MN ions.
When I am calculating MMPBSA or MMGBSA , everything is fine and getting
results. But when I tried to run per residue decomposition using the script:
Input file for running PB and GB
&general
endframe=100000, verbose=1,
interval=10, keep_files=0,
startframe=50000,
/
&gb
igb=2, saltcon=0.100,
/
&decomp
idecomp=1, dec_verbose=1,
print_res="all",
csv_format = 1
/
Following errors come
f
*ailed with prmtop complex.prmtop!Error occured on rank 10.Exiting. All
files have been retained. bad atom type: Mn*
Can anyone help or guide me? why running decompose giving error while GB or
PB running smoothly.
Any suggestions will be highly appreciated.
Thanks and regards
--
Nisha Amarnath Jonniya
PhD Research Scholar
Biosciences and Biomedical Engineering
Indian Institute of Technology, Indore
India
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Received on Thu Aug 29 2019 - 02:30:02 PDT
