Dear all, We successfully passed all examples in GMX-CPMD and some other stuff with amberff with common atoms, but since we trying to deal with K+ (potassium) in QM part, we see every time absence of potassium in CPMD_inp.run, it's just skipped. In very beginning CPMD shows right number of atoms in QM group, but K is not mentioned in cpmd input file.
Potassium and pseudopotential was included in CPMD_inp.tmpl. We checked different ways of including Potassium in ff, like amber_XX or just K+. Pseudopotential was build with Ultrasoft Pseudopotential Package. Gmx-cpmd was compiled from site P. K. Biswas. Any ideas? Thanks in advance, Andrey -- Best regards, Andrey ------------------------------------------------------------------------------------------------ Andrey V. Golovin Ph.D, Assistant professor tel: +7 (495) 939-5305 Bioengineering and Bioinformatics Department Moscow State University fax: +7 (495) 939-3181 119992 Moscow E-mail: [EMAIL PROTECTED] Russia web: http://rnp-group.genebee.msu.su ------------------------------------------------------------------------------------------------
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