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jvermaas / vmd-packaging-instructions

Instructions for how to package VMD for Ubuntu and not pull your hair out in the process.
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vmd with FastPBC #4

Open groponp opened 6 months ago

groponp commented 6 months ago

Dear prof Vermaas, I hope that you are fine.

I want ask you, How do I install vmd with FastPBC? . I have review your README here, but it mention any lines from code that I am not sure if are the corrects.

tcl_commands.C I found the following section containing fastpbc name, Do I change from 0 to 1? 

#if 0
  Tcl_CreateObjCommand(interp, "fastpbc", obj_fastpbc,
                       (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
#endif

now in same file in line 283 I found , 

282 Tcl_CreateCommand(interp, "vmd_menu", text_cmd_menu,
 283       (ClientData) app, (Tcl_CmdDeleteProc *) NULL);

In this file (tcl_commands.C) I don't found more code that refer to FastPBC

For other hand, I want to ask you, Is this fastPBC suitable to box with cubic and rectangular geometries? I need any very fast tool that PBCTools (the tcl program in VMD), because I have a 25K frames with 600K atoms, and a lot of replicas (>18) , and I only have workstation to perform this calculations. I have try using qwrap, too, but this less flexible.

Thanks so much in advanced for your help.

jvermaas commented 6 months ago

Yup, you flip the 0 to a 1 and recompile, and then the C preprocessor won't yank out that code. Fastpbc is similar to qwrap https://github.com/jhenin/qwrap, but can use GPUs.

groponp commented 6 months ago

@jvermaas thanks so much, I would can try it.