Hi,
Indeed this is the problem.
I have fixed it in CVS for the Gromacs 4 release.
Thanks for reporting this bug,
Berk.
> From: [EMAIL PROTECTED]
> To: gmx-users@gromacs.org
> Date: Tue, 12 Aug 2008 19:51:17 -0400
> Subject: [gmx-users] A bug of trjconv for force output?
>
>
> Hello All,
> I just found a strange problem for the gromacs tool trjconv. I have a
> trajectory (and the tpr file) which contains three groups of molecules and
> x,v and f. When I use trjconv to output the trajectory of the 1st group,
> everything is fine. For example, I have A,B and C groups in my trajectory and
> I choose A only at the prompt of trjconv and use "-force" option to include
> forces in my output trajectory of A only. But if I want a trajectory of C
> only, I found the output forces were wrong. Positions and velocities are
> right in this case. It seems to me the trjconv just pick the first N force
> numbers to write where N is the total number of atoms in group C. In fact
> these forces belong to group A and B. This "logic" of trjconv explains why
> the output is correct if I choose the first group A to write.
> Some month ago I reported a problem regarding the deshuf.ndx and the wrong
> force output. I think that problem is related to this problem. Because fewer
> people use forces, I think this is the reason these bugs haven't been found
> before. I appreciate if some authors can fix them.
> Thanks.
> Lanyuan Lu
> _________________________________________________________________
> 用手机MSN聊天写邮件看空间，无限沟通，分享精彩！
> http://mobile.msn.com.cn/
> _______________________________________________
> 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
_________________________________________________________________
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 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
