Hi Specify exact number of TFE and Water present in your *.pdb file to *.top file..also specify *.itp of TFE in the top file...
Chiradip --- Mark Abraham <[EMAIL PROTECTED]> wrote: > > > i've been dealing with a simple simulation > > using a TFE & SPC for my solvent box but i stopped > every time at the > > (steep or em.mdp) stuff all the time. It send me > this message: number of > > coordinates in coordinate file does not match > topology ( xxxx.pdb, top > > 0) !!!! what should i do to over this step? do i > need to change xxxx.top > > file whith something? or the error backs to the > steep or em.mdp stuff? > > Thanks > > Please describe your problem fully... "at the (steep > or em.mdp) stuff" > doesn't help anybody work out your problem, and > makes them not want to > help you. When you want free help, you have to work > at making it easy > for someone to give it to you. If you're paying > them, then do whatever > you like :-) > > Nonetheless, it is clear that you have made an error > with the formatting > of your .top file. Read chapter 5 carefully and then > see where your .top > file doesn't satisfy the format described. > Alternatively, start again > with a .top file that does work for just water, and > work in the TFE again. > > Mark > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > 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 > Chiradip Chatterjee Post Doctoral Research Associate Department of Chemistry and Biochemistry University of California, Santa Barabara USA Phone:1-805-6859381 Mobile :1-805-637-7995 E-mail:[EMAIL PROTECTED] [EMAIL PROTECTED] Home Page: www.chem.ucsb.edu/~cchatterjee/ Group home page : www.chem.ucsb.edu/~gerig/ I LOVE KOLKATA ___________________________________________________________ Inbox full of unwanted email? Get leading protection and 1GB storage with All New Yahoo! Mail. http://uk.docs.yahoo.com/nowyoucan.html _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
