Need help on topology format convert (X-PLOR to CHARMM)
Dear all,
I really cannot figure out how to transfer a topology file from X-PLOR format to CHARMM format. Can anyone help me out?
Here is the link to download the X-PLOR file (HICUP: kynurenine): http://xray.bmc.uu.se/hicup/KYN/index.html
Thanks in advance!
Best regards, Xiaogang
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sui x.g. wrote: > I really cannot figure out how to transfer a topology file from X-PLOR > format to CHARMM format. Can anyone help me out?
Refer to the CHARMM documentation at www.charmm.org, and look at the topology files within Modeller (e.g. modlib/top_heav.lib). The CHARMM and X-PLOR formats are very similar, so this shouldn't be very difficult to do. Note that you will also need to convert the parameter file.
In most cases, however, treating ligands as block residues (rigid bodies) works well enough in Modeller, in which case no topology or parameters are required.
Ben Webb, Modeller Caretaker
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Modeller Caretaker -
sui x.g.