On Mon, 3 Apr 2006, Francesco Pietra wrote: > hi geoff > thank you for taking care of my problems. hope the discussion can help others > too. see below Hello, it's good to know about user's problems and needs. BTW some weeks ago I opened a new mailing list ghemical-users for this purpose ; therefore I send (cross-post?!?) this mail to this new (so far quiet) list as well. See here for more information about the list: http://bioinformatics.org/mailman/listinfo/ghemical-users On the other hand, there is also a question where the resources come for implementing new important features. At least I don't automatically have them, that's for sure. In fact I haven't had time to properly maintain even the those MPQC features we currently have. Regards, Tommi > On Monday 03 April 2006 16:50, Geoffrey Hutchison wrote: >> Ciao Francesco, >> >> I'm forwarding your message to the Ghemical mailing list and will >> make a few comments. I certainly appreciate your feedback -- it's >> good to hear from users. (By the way, what do you describe as "large" >> molecules? 40-50 atoms? More?) > current problems with natural products made of 44 carbons plus 5 oxygens, 2 > nitrogens and hydrogens to fulfill valency. >> >> I agree with the difficulty in running DFT jobs under MPQC in >> Ghemical right now. One workaround, obviously is to use the "export" >> feature to write an MPQC input file directly. This has the advantage >> of running a batch of MPQC jobs on another computer (which is what I >> usually do with GAMESS or MPQC). > yes, this is just what i do with mpqc, using internal or cartesian coordinates > from the MM minimizer output to input ab initio. >> >> You mention "lack of a modern molecular mechanics program" for >> "reasonably minimized conformers." I'm not sure what you mean -- I've >> done Monte Carlo conformer searching using Ghemical and found pretty >> reasonable conformers. In fact, I think the MC searching algorithm in >> Ghemical is pretty good -- often finding better candidates than other >> programs. While Ghemical doesn't offer tons of MM force fields, I >> think its MM parameters are pretty decent. > i never used montecarlo before because i tought it is for biopolymers like > proteins; my molecules are of the organic type: no repeating units, multiple > rings, bridgeheads, and, keypoint, unsaturated bonds. in fact, i had a brief > trial with my molecules by montecarlo on ghemical but i was unable to get a > map of local minima (i had established by other MM ways a large number of > minima witin a 1.5 kcal/mol window) >> >> I'm not sure when the Ghemical-2.0 release will happen, but I suspect >> that Michael Banck will try to get a Debian package fairly soon -- >> he's one of the developers of Ghemical too. > i look forward to installing the new version of ghemical. > > finally, i hope that my criticism was not taken by anyone as adverse > criticism; when i use the word "criticism" i always mean "constructive > criticism"; the problem is if it may be really constructive.... > > best wishes > francesco >> >> Best regards, >> -Geoff >> >>> version installed on my debian testing/unstable is 1.91-2. >>> >>> making clear that i am a natural product chemist, therefore >>> interested in >>> computation for "large" organic molecules, the problems i noticed, >>> and which >>> let me set aside ghemical for the time being, are: >>> >>> --lack of input to mqcp for DFT calculations (many body >>> calculations cannot be >>> carried out on my molecules; choosing a restrited basis set, they are >>> useless); >>> >>> --lack of a modern molecular mechanics program to input to mqcp >>> reasonably >>> minimized conformers. >>> >>> although i am quite new to mqcp i am investing on it (to escape >>> institutional >>> restrctions for cpu time, i am building at home a workstation based >>> on a >>> couple of dual core amd64 opterons on a tyan k8we mainboard and a >>> couple of >>> hd raid1 300GB each and i plan to feed it debian testing). i was >>> attracted by >>> the native conception of mqcp for parallel calculations, so that i >>> am even >>> planning to change to it on mainframe. i have experimented a few >>> calculations >>> on a amd athlon 1ghz and found them absolutely faster than on >>> gamess (i do >>> not know gaussian which is used by my colleagues: i believe that >>> carrying out >>> molecular calculations blindly on proprietary software is a waste >>> of time) >>> >>> that said, it will take time before i am ready to carry out >>> calculations on >>> the new workstation. however, i am extremely interested in the new >>> version of >>> ghemical. certainly an input to ab initio from a graphical >>> interface relieves >>> fro the hardest problems if the molecule is large. it would be >>> great if you >>> can provide me a debian package in advance (please the package >>> because these >>> trials are during spare time: the burden of normal duties is heavy >>> indeed and >>> compilations normally take time). >>> >>> finally, thank you very much for contacting me. it was great pleasure >>> >>> francesco >>> >>> On Friday 31 March 2006 02:28, you wrote: >>>> Dear Francesco, >>>> >>>> While there are other open QM programs, I can certainly understand >>>> your choice of MPQC. Have you checked out the free program Ghemical? >>>> The current development version for v2.0 is quite good -- I use it >>>> for molecular mechanics and conformational analysis daily. I'd be >>>> glad to send you a "snapshot," or you can wait a few weeks for v2.0 >>>> to be released. >>>> >>>> http://www.uku.fi/~thassine/ghemical/ >>>> >>>> (Incidentally, Ghemical uses Open Babel for file import/export, >>>> although pieces exist to run MPQC and MOPAC directly, and support for >>>> GAMESS-US has been contributed recently.) >>>> >>>> Cheers, >>>> -Geoff >>>> >>>> On Mar 29, 2006, at 2:36 PM, Francesco Pietra wrote: >>>>> preoccupied because i am investing in mpqc for my computational >>>>> future, >>>>> abandoning other software. >>>>> >>>>> the generation of unambiguous coordinates for all atoms of a >>>>> complex organic >>>>> molecules (from 20 to 40 carbons, plus all other atoms, IDROGENS >>>>> INCLUDED) is >>>>> what i need to build an input for ab initio computation. and the >>>>> generation >>>>> can only be from graphics, because it is only the graphics that >>>>> allows >>>>> debugging in case of complex molecules (unless one aims at doing >>>>> that by >>>>> inspection of dreiding model and with the aid of mechanicall metric >>>>> tools, >>>>> which, however, will never work). and the input to mpqc must be >>>>> from well >>>>> minimized conformers through a modern force field, otherwise there >>>>> is no hope >>>>> for any ab initio method. >>>>> >>>>> which talk is not to disregard the work that is being done around. >>>>> difficult, >>>>> heavy work. but the competion of proprietary software is severe. >>>>> most of this >>>>> creates only illusion, but the atomic coordinates are generated >>>>> accurately. > _______________________________________________ > ghemical-devel mailing list > ghemical-devel at bioinformatics.org > http://bioinformatics.org/mailman/listinfo/ghemical-devel