Dear Users,
I am trying to use the DL-find optimizer during minimization. However, it
shows ntmin=5 as an invalid keyword.
I would appreciate it if someone could help me to figure out the issue. I
am using following input file:
# Minimization input for DL-FIND
Minimize with DL-FIND
&cntrl
imin=1, ! Perform energy minimization
ntmin=5,ntc=1,ntf=1, ! Maximum number of minimization cycles
cut=8.0, ! Nonbonded cutoff distance (angstroms)
ntb=1, ! Constant volume periodic boundary conditions
ntpr=10, ! Print energy to output file every 50 steps
ntr=0, ! No restraints on the system
/
# DL-FIND input section
&dlfind
optimizer='LBFGS', ! Optimizer type: Limited-memory
Broyden–Fletcher–Goldfarb–Shanno
maxcycle=1500, ! Maximum number of iterations for DL-FIND
tol=1e-4, ! Energy convergence tolerance
tole=1e-4, ! Gradient convergence tolerance
itprfrq=10, ! Frequency of printing iteration progress
verbosity=2,
dl_log='dl_find.log', ! Log file for DL-FIND output
--
*************************************************************************************
Kshatresh Dutta Dubey,
Ph.D, Asst. Professor, Ramalingaswami Fellow,
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jun 08 2024 - 22:00:02 PDT
