Rui Li wrote:
Dear Mark
Thank you for your reply
Do you mean I can ignore the charge?
Only if you want an expensive random number generator.
If the topology is broken, what should I do?
I already answered this. Appearing not to read the detailed reply that
someone gave up their time to write, is a great way to avoid getting
yourself any help in the future. :-)
The number isn't integer, So how many counterions I should add?
Never mind about ions, probably your topology is broken before you got
started :-) Check your capping groups. If you used pdb2gmx, have a look
at the right hand (comment) column of the atom listing, where it shows
the cumulative charge. This will help you find the residue where things
start getting non-integral.
Mark
Mark
_______________________________________________
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
