It is possible to insert the atom type and the parameters in the parm file, or (it may be better) to create an integrative filke with atom type and parameters with the same format of the parm file and load it after the parm99 file when you use leap with the command "loadamberparams filename_of_parameters_file". Pay attention to the format (parm99.dat can be a good template for writing the file). For parameters calculation see the maual (appendix C for amber7 manual). Results obtained with new parameters on compounds that are not usually model with the force field should be evaluated with care.
Stefano Pieraccini
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Received on Fri Jul 22 2005 - 09:53:00 PDT
