Hi, There is a bug in the 4.0 grompp which causes problems when you have two consecutive "blocks" with the same molecule type. You will have to merge them into one block.
I have fixed this bug for the 4.0.1 release. Berk ________________________________ > Date: Wed, 5 Nov 2008 13:21:27 +0530 > From: [EMAIL PROTECTED] > To: [email protected] > Subject: [gmx-users] grompp error > > > Dear all > I am facing a problem in gromacs-4.0 during grompp. > > 1. After Genbox command , when I am giving Grompp command,the coordinates of > top file and gro file are not matching. > > 2. I have tried following the same protocol in gromacs-3.3.3D. It went on > fine without any error. > > 3. Both the top files (across different versions of gromacs) however have got > the same content.The water box is being included in the top file as well > after genbox. > > The error messege is like this. > > ------------------------------ > > Program grompp_d, VERSION 4.0 > Source code file: grompp.c, line: 352 > > Fatal error: > number of coordinates in coordinate file (file_b4em.gro, 46634) > does not match topology (file.top, 9977) > ------------------------- > Does anybody throw some lights on it? > > Regards > Supti Mukhopadhyay > PhD student > NIMHANS, Bangalore > India. _________________________________________________________________ Express yourself instantly with MSN Messenger! Download today it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/_______________________________________________ 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
