Dear Users,
I want to study equilibrium solvation energy for different ligand systems
solvated to TIP3P/TIP4P. I came to know that can be done with TIMD. As we
are using AMBER for MD in our lab, I have tried to run a test job for a
system following this link
http://ringo.ams.stonybrook.edu/index.php/AMBER_TI_Tutorials. But I am
stuck with the minimization step with the error message: "error in reading
namelist cntrl".
I have checked the manual about the keywords but couldn't resolve the
issue. I am attaching the sample input for your reference. Any help will be
highly appreciated.
COMMENT: this is a minimization
&cntrl
imin = 1, ntx = 1,
maxcyc=500,
ntpr = 100,
ntf = 2, ntc = 2,
ntb = 1, cut = 9.0,
icfe=1, clambda = 0.1,
ifsc=1,
scmask=':1',
&end
with regards,
Satyajit
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Received on Mon Mar 21 2022 - 23:30:02 PDT
