Hi, for Hamiltonian RepEx you need to formulate the different states as a function of lambda. Look at the free energy documentation to see how to describe different tables for different lambdas.
Roland 2011/11/8 杜波 <[email protected]> > dear teacher, > > if i want to do remd with different tabulated potentials. > how can i use the mdrun's -table (-table table.xvg -tableb table.xvg )? > > if it can also use like that,there is another question: > and how can i rename the tables name ( table_CR1_CR1: i rename > them table_CR1_CR10,table_CR1_CR11,table_CR1_CR12..., > i test this is wrong!!! > ) > > thanks!!!! > > regards, > PHD, Bo Du > Department of Polymer Science and Engineering, > School of Chemical Engineering and technology, > Tianjin University, Weijin Road 92, Nankai District 300072, > Tianjin City P. R. China > Tel/Fax: +86-22-27404303 > E-mail: [email protected] <mailto:[email protected]> > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309
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