Re: [PyMOL] neutral aminoacids

2013-10-10 Thread Osvaldo Martin
BTW, there is an easy option to make cmd.fab() to pick the fragments from an alternative location? (just to avoid modifying the original fragments files) thanks, Osvaldo. On Fri, Oct 11, 2013 at 12:32 AM, Osvaldo Martin wrote: > Ok, I will try editing those files. > > Cheers, > > Osvaldo. > > >

Re: [PyMOL] neutral aminoacids

2013-10-10 Thread Osvaldo Martin
Ok, I will try editing those files. Cheers, Osvaldo. On Fri, Oct 11, 2013 at 12:12 AM, Jason Vertrees < jason.vertr...@schrodinger.com> wrote: > Hi Osvaldo, > > This isn't built in yet. But, if you need to do that, you can edit the > Python picked files found here: > > pymol/data/chempy/fragme

Re: [PyMOL] neutral aminoacids

2013-10-10 Thread Jason Vertrees
Hi Osvaldo, This isn't built in yet. But, if you need to do that, you can edit the Python picked files found here: pymol/data/chempy/fragments Cheers -- Jason On Thu, Oct 10, 2013 at 2:41 PM, Osvaldo Martin wrote: > > I am using the comand cmd.fab() to create small peptides. There is an easy

Re: [PyMOL] selection residues with an exact b-factor value

2013-10-10 Thread Jason Vertrees
Hi Mike, We didn't implement the equals operator, but the less than and greater than operators are strict comparisons so you can do the following: select my_exact_b, not (b<0.5 or b>0.5) Cheers, -- Jason On Thu, Oct 10, 2013 at 9:34 PM, Osborne Michael < michael.osbo...@umontreal.ca> wrote:

[PyMOL] selection residues with an exact b-factor value

2013-10-10 Thread Osborne Michael
Hello Pymolers I think this is an easy one, but I can't seem to get this to work. I'd like to select residues with a bfactor equal to a certain value, say 0. However something like: select aa, b = 0 does not work although select aa, b > 0.5 does work. Cam someone show me how to do this? Cheers Mi

[PyMOL] make movies containing morph, zoom-in, and rotation

2013-10-10 Thread Mengbin Chen
Dear Pymol Users, While I am trying to make a movie that contains morph, a gradual zoom-in view of active site, and rotation, I don't know how to put all these things together as a movie. The morph part is an object with multiple states, and the zoom-in view follows the last state of morph object

[PyMOL] neutral aminoacids

2013-10-10 Thread Osvaldo Martin
I am using the comand cmd.fab() to create small peptides. There is an easy option to add neutral aminoacids? The default behaviour is to add charged amino acids with the charge of the free amino acid in solution at pH = 7 i.e. Lys and Arg protonated and Glu, Asp and His unprotonated. Thanks in adv

Re: [PyMOL] Announcing the 2013–2014 PyMOL Open Source Fellows

2013-10-10 Thread Thomas Holder
Congratulations to both of you, Tsjerk and Jared! Cheers, Thomas On Oct 9, 2013, at 4:46 PM, Jason Vertrees wrote: > Greetings PyMOL users worldwide, > > Please join me in congratulating Tsjerk Wassenaar and Jared Sampson on > their recent appointments as Warren L. DeLano Memorial PyMOL Open

Re: [PyMOL] Fading memory

2013-10-10 Thread Folmer Fredslund
Hi Joel, You don't mention it, so: Have you looked at http://pymolwiki.org/index.php/3d_pdf ? Best Folmer 2013/10/10 Joel Tyndall > Hi folks, > > ** ** > > The problem is with “my” memory, not the hardware kind. I am trying to > remember the name and the relevant webpages to access/ lear