<< creating MOL2 files with different SET records >>
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Hello, I will like to know if it is possible with Chimera to create MOL2 files that include other MOL2 records like these: @<TRIPOS>SET ATOM$BY_TYPE STATIC ATOMS COLORGROUP SYSTEM 5 1 2 3 4 5 LINK_HS STATIC ATOMS <user> **** 4 2 3 4 5 @<TRIPOS>NORMAL @<TRIPOS>FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 2 0 0 0 0 0 0 0 0 0 0 0 0 Best regards, Hatuey
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Hello Hatuey, Mostly not…. the only similar option in the Save Mol2 dialog (File… Save Mol2) is "Write current selection to @SETS section of file" <http://www.rbvi.ucsf.edu/chimera/docs/UsersGuide/savemodel.html#mol2> This option is mainly for use with DOCK, to specify the rigid part of a small molecule that will be used as a docking ligand. Example: @<TRIPOS>SET ANCHOR STATIC ATOMS <user> **** Anchor Atom Set 13 53 25 24 23 22 21 20 19 18 17 16 55 54 RIGID STATIC BONDS <user> **** Rigid Bond Set 12 54 53 52 51 50 49 48 47 46 45 44 43 Best regards, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Jun 2, 2014, at 2:37 PM, Hatuey Hack <hatuey_hack@yahoo.com.br> wrote:
Hello, I will like to know if it is possible with Chimera to create MOL2 files that include other MOL2 records like these:
@<TRIPOS>SET ATOM$BY_TYPE STATIC ATOMS COLORGROUP SYSTEM 5 1 2 3 4 5 LINK_HS STATIC ATOMS <user> **** 4 2 3 4 5 @<TRIPOS>NORMAL @<TRIPOS>FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 2 0 0 0 0 0 0 0 0 0 0 0 0
Best regards, Hatuey
participants (2)
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Elaine Meng
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Hatuey Hack