Dear All,
I am using mmpbsa calculation in amber12 to calculate decompose energy. The input is is
-------
title
&general
startframe=1, endframe=20,
interval=1, keep_files=1,
verbose=1,
/
&gb
igb=2, saltcon=0.0,
/
&pb
istrng=0.0,
/
&nmode
nmode_igb=1, nmode_istrng=0.0,
drms=0.1, maxcyc=1000,
/
---------
I got the error,
PB Bomb in pb_aaradi(): No radius assigned for atom 530 C5' CI
I use parm10.dat. Since the system is DNA in which the atom type "CI" was assigned for atom C5', there should not have any problem with parameter. What is wrong in my case?
Thank you very much,
Xioling
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Received on Thu Mar 28 2013 - 08:30:03 PDT
