Dear Users.
I am trying to run Simulated Annealing to minimize ligands that I have
downloaded from a database. "Normal" minimization was not successful as it
brought me only to the closest minima but still the ligand conformation is
unrealistic.
I have no restraint and I want to run them in vacuum.
But I got the mistake:
Could not find cntrl namelist
What did I do wrong?
This is the first time I am running SA in Amber so I am thankful for any
other advises concerning the input file.
Best Regards,
Julian
This is the input file that I used:
&cntrl
nstlim=15000, ntt=3, gamma_ln=1000.0
cut=18.0, ntb=0, vlimit=20
ntc=1, dielc=10,
vlimit=10,
ntb=0,
/
&wt type='TEMP0', istep1=0,istep2=1000,
value1=0.,value2=1200.,
/
&wt type='TEMP0', istep1=1001, istep2=3000,
value1=1200.,value2=1200.0,
/
&wt type='TEMP0', istep1=3001, istep2=15000,
value1=1200.,value2=0.0,
/
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Received on Mon Jun 06 2011 - 07:30:03 PDT
