nma.pdbs() extension to include other ff terms
Issue #193
resolved
nma.pdbs() does not work with other force fields like nma.pdb. It will be good to have it work with other ff.
Comments (4)
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- changed version to v2.1
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A quick test to see if passing argument
ff=anm
tonma.pdbs()
works:ids <- c("1a70_A", "1czp_A", "1frd_A") files <- get.pdb(ids, split = TRUE, path = tempdir()) pdbs <- pdbaln(files, outfile = tempfile()) # use nma.pdbs() to calculate modes modes <- nma(pdbs, rm.gaps=FALSE, full=TRUE, ff="anm") # use nma.pdb() to calcaulate modes pdb <- pdbs2pdb(pdbs, 1) m <- nma(pdb[[1]], ff="anm") # check if eigenvalues are the same identical(m$L, modes$full.nma[[1]]$L) [1] TRUE
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- changed status to resolved
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It should work:
no?