zzhwise1 wrote: > good everyone > i have 2 questions : > 1) when i optimized my system of CH3(CH2)13COOH chains with l-bfgs for > 5000steps,but it stopped at 467th step,and i found the conformation > break,8chains'lost the C-OH bonds,why there was this and what cause > this?was this the wrong itp or mdp?
Your topology was not correct. Compare the contents of the .top file with the .itp file it was sourced from. > 2) when i change the mdp with md,then show the gro atomnumber not > incorred with top?why?i still could not find out the reason! I can't understand this. You need to describe the problem fully, include contents of small files where appropriate, and quote the feedback you get from the gromacs tools. Or you could employ a mind-reader. I know what's cheaper :-) Mark _______________________________________________ gmx-users mailing list [email protected] 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
