Dear amber users,
I am trying to do energy decomposition per residue basis in MMPBSA in which
I got the following error message . I searched through the archive but there
was no reply for this error. Can anyone please help me to solve this.
Missing BELE for MM in 1 (residue 1)
I have some more doubts 1.) the MMPBSA calculations run very well with IGB=2
and GBSA=1
but when I am doing decomposition with IGB=5 it has given : Missing BELE
for MM in 1 (residue 1)
2.) I also tried with IGB=2 and GBSA=2 it gives :
bad atom type: f
/opt/amber10/exe/sander -O -i sander_com.in -o sander_com.1.out -c
./snapshot_com.crd.1 -p ./comp_dry.prmtop not successful
Can anyone suggest any reasons for these errors.
Thank you in advance.
--
Hymavathi,
MS(Pharm),
Center for Pharmacoinformatics,
National Institute of Pharmaceutical Education and Research(NIPER),
Mohali,
INDIA.
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Received on Sun May 16 2010 - 23:00:03 PDT
