Hi, grompp allows you to write the (cpp) processed topology (-pp). Since many parameters are controlled using cpp #define statements, cpp has to be called to fill the values. pdb2gmx can't do that.
Cheers, Tsjerk On Feb 15, 2008 6:46 PM, Alan Dodd <[EMAIL PROTECTED]> wrote: > If you convert the tpr binary into a text file, it should have every > parameter in it I think? > > > ----- Original Message ---- > From: LeeHui <[EMAIL PROTECTED]> > To: [email protected] > Sent: Friday, February 15, 2008 4:57:13 PM > Subject: [gmx-users] How to ask pdb2gmx to print all parameters in the itp > file > > > Dear all gmx users, > > I am converting the parameters in "itp" file into DL_POLY format, and will be > using it in my own version of DL-poly. > I was wondering if there is a way to ask pdb2gmx or some other utilities in > Gromacs to print all the parameters into itp, so I don't have go to the > database and find them out. > > eg. the default pdb2gmx generated itp have this format > [ angles ] > ; ai aj ak funct c0 c1 c2 > c3 > 1 2 3 1 > 1 2 4 1 > 1 2 5 1 > 3 2 4 1 > > instead of leaving c0, c1.. blank, I want the exact values of them printed . > > Is there a way to this in Gromacs ? > > > Thanks, > > > Hui > _________________________________________________________________ > Windows Live Photo gallery 数码相机的超级伴侣，轻松管理和编辑照片，还能制作全景美图！ > http://get.live.cn/product/photo.html > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > ____________________________________________________________________________________ > Looking for last minute shopping deals? > Find them fast with Yahoo! Search. > http://tools.search.yahoo.com/newsearch/category.php?category=shopping > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623
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