> Thank you for your 30 seconds. > I guess what I was getting as, is there anything I should be aware of when > applying distance restraints (known problems etc) that would have saved me > making common mistakes.
Don't know, never done it. > The gromacs manual is good, I would hesitate before saying wonderful.... I think it is an excellent *reference* manual, but it clearly not intended as *tutorial* material. I find the former more valuable for a user prepared to get their teeth into the problem they want to solve - learn how and why things work and think about the properties of a good solution. Frankly trying to do something as tricky as MD any other way is an invitation to disaster, in my opinion. Some people want a tutorial-style recipe to do something vanilla that doesn't require them to consider whether they are doing something that will lead to a result that has physical meaning. I'm happy ignoring these people unless they're wasting my resources. I think that computational chemistry - even including ab initio quantum chemistry - isn't the kind of thing you can approach with the same mentality with which people approach mainstream shrink-wrap commercial software. In a way, then, documentation that requires the user engage in thinking in order to develop a successful outcome is actually desirable. 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
