Hi, On Tuesday, 21. August 2007 22:14, SeungPyo Hong wrote: > Dear gmx-user, > Until yesterday, I believe in PRODRG server. > But when I inspect the result carefully, I found it does not make sense at > all! > Of course, its because I did not modify the input and just thought all the > process will be done automatically. > > Anyhow, I also found that partial charge is not plausible even after I get > the plausible structure by adding some options in it. > So, I tried amber's antechamber, and get .prepin file and the partial > charge in it seems to be reasonable. > > Then, I want to convert .prepin file into .itp file. > Is there a software doing that work?
take a look at http://wiki.gromacs.org/index.php/AMBER You need to start tleap or xleap to generate top and crd files of your molecule, than use the perl skript (amb2gmx.pl) to transfer it to .gro and .top file with gromacs format. You also need to take the correct forcefield of AMBER. > > Or, is gromacs has tool that generate topology parameters like antechamber > in amber? > > Thank you for reading. Greetings, Florian -- ------------------------------------------------------------------------------- Florian Haberl Computer-Chemie-Centrum Universitaet Erlangen/ Nuernberg Naegelsbachstr 25 D-91052 Erlangen Telephone: +49(0) − 9131 − 85 26581 Mailto: florian.haberl AT chemie.uni-erlangen.de ------------------------------------------------------------------------------- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
