From: Jerome L. <jer...@in...> - 2003-12-05 17:58:36
|
Hello, I am using GAMESS-US (not PC-GAMESS) on Linux to model very small molecules. When I try to load a GAMESS ".dat" file into PyMOL, it does not complain at all, but does not show anything either. There isn't even a new object appearing in the right part of the PyMOL visualization window. I find this behaviour somewhat strange, since it seems to be specific to my .dat files and do not even occur when I try to load silly files, such as jpegs for example. Even in such silly cases, a new object will appears in the list (but not for my GAMESS ".dat" files!) Thanks in advance for any help, Jérôme Levesque -- Jérôme Levesque, Ph.D. student Femtosecond Research Program National Research Council 100 Sussex drive, room 2044 Ottawa, ON K1A 0R6 Canada tel.: 613-998-9468 fax.: 613-991-3437 |
From: Jerome L. <jer...@nr...> - 2003-12-05 16:37:09
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Hello, I am using GAMESS-US (not PC-GAMESS) on Linux to model very small molecules. When I try to load a GAMESS ".dat" file into PyMOL, it does not complain at all, but does not show anything either. There isn't even a new object appearing in the right part of the PyMOL visualization window. I find this behaviour somewhat strange, since it seems to be specific to my .dat files and do not even occur when I try to load silly files, such as jpegs for example. Even in such silly cases, a new object will appears in the list (but not for my GAMESS ".dat" files!) Thanks in advance for any help, Jérôme Levesque -- Jérôme Levesque, Ph.D. student Femtosecond Research Program National Research Council 100 Sussex drive, room 2044 Ottawa, ON K1A 0R6 Canada tel.: 613-998-9468 fax.: 613-991-3437 |
From: Warren L. D. <wa...@de...> - 2003-12-06 18:26:37
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Jerome, Generally speaking, PyMOL doesn=92t read any GAMESS formats, although there is some code in the chempy modules which at one time could submit and retrieve output from a few simple GAMESS-US calculations. My advice would be to find another tool better suited for Quantum chemistry applications. But if you still want to use PyMOL, then you'll need to convert your files into something like .mol or .pdb... Cheers, Warren =09 -- mailto:wa...@de... Warren L. DeLano, Ph.D. Principal Scientist DeLano Scientific LLC Voice (650)-346-1154=20 Fax (650)-593-4020 > -----Original Message----- > From: pym...@li... [mailto:pymol-users- > ad...@li...] On Behalf Of Jerome Levesque > Sent: Friday, December 05, 2003 8:37 AM > To: pym...@li... > Subject: [PyMOL] Unable to read Gamess-US output >=20 > Hello, >=20 > I am using GAMESS-US (not PC-GAMESS) on Linux to model very small > molecules. When I try to load a GAMESS ".dat" file into PyMOL, it does > not complain at all, but does not show anything either. There isn't even > a new object appearing in the right part of the PyMOL visualization > window. >=20 > I find this behaviour somewhat strange, since it seems to be specific to > my .dat files and do not even occur when I try to load silly files, such > as jpegs for example. Even in such silly cases, a new object will > appears in the list (but not for my GAMESS ".dat" files!) >=20 > Thanks in advance for any help, >=20 > J=E9r=F4me Levesque >=20 > -- > J=E9r=F4me Levesque, Ph.D. student >=20 > Femtosecond Research Program > National Research Council > 100 Sussex drive, room 2044 > Ottawa, ON > K1A 0R6 > Canada >=20 > tel.: 613-998-9468 > fax.: 613-991-3437 >=20 >=20 >=20 >=20 > ------------------------------------------------------- > This SF.net email is sponsored by: SF.net Giveback Program. > Does SourceForge.net help you be more productive? Does it > help you create better code? SHARE THE LOVE, and help us help > YOU! Click Here: http://sourceforge.net/donate/ > _______________________________________________ > PyMOL-users mailing list > PyM...@li... > https://lists.sourceforge.net/lists/listinfo/pymol-users |