Free energy calculations of Hydan

Data structure
Simulations Folders Scripts Tapes
Hydan endpoint /home/xie/charmm/gp/hydan/ dynamics.inp 071099.list
Me-Hydan endpoint /home/xie/charmm/gp/mhydan/ dynamics.inp 071099.list
N-Hydan endpoint /home/xie/charmm/gp/nhydan/ dynamics.inp 071099.list
O-Hydan endpoint /home/xie/charmm/gp/ohydan/ dynamics.inp 071099.list
Hydan in water /home/xie/charmm/gp/whydan/ dynamics.inp 071099.list
Me-Hydan in water /home/xie/charmm/gp/wmhyda/ dynamics.inp 071099.list
N-Hydan in water /home/xie/charmm/gp/wnhyda/ dynamics.inp 071099.list
O-Hydan in water /home/xie/charmm/gp/wohyda/ dynamics.inp 071099.list
Hydan0 Hydan /home/xie/charmm/gp/hydan0/ dynamics.back.inp 061100.list
HydanMe-hydan /home/xie/charmm/gp/hmdan/ dynamics.inp* 231100.list
Me-HydanHydan /home/xie/charmm/gp/mhdan/ dynamics.inp* 241100.list
HydanN-Hydan /home/xie/charmm/gp/hndan/ dynamics.inp 221099.list
Hydan0N-Hydan /home/xie/charmm/gp/hndan0/ dynamics.inp 261000.list
N-HydanHydan0 /home/xie/charmm/gp/nhdan0/ dynamics.inp 201099.list
Me-Hydan N-Hydan /home/xie/charmm/gp/mndan/ dynamics.inp 090699.list
220699.list
N-HydanO-Hydan /home/xie/charmm/gp/nodan/ dynamics.inp 051099.list
O-HydanN-Hydan /home/xie/charmm/gp/ondan/ dynamics.inp
HydanO-Hydan /home/xie/charmm/gp/hodan/ dynamics.inp 041099.list
090899.list
O-HydanHydan /home/xie/charmm/gp/ohdan/ dynamics.back.inp 060799.list
080899.list
Hydan0O-Hydan /home/xie/charmm/gp/hodan0/ dynamics.inp
HydanO-Hydan in water /home/xie/charmm/gp/whodan/ dynamics_solution.inp 210699.list
Me-HydanN-Hydan in water 260599.list
* polynormial path conversions.
Result summary
Summary (in postscript)
Slow growth method
The main script for Hydan to Me-Hydan conversion.
Polynormial path method

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© 2000, Qian Xie