Is it because there are two identical parameters?
Best regards
Yuguang
Dr. Yuguang Mu
Assistant Professor
School of Biological Sciences
Nanyang Technological University
60 Nanyang Drive Singapore 637551 Tel: +65-63162885 Fax: +65-67913856
http://genome.sbs.ntu.edu.sg/Staff/YGMu/index.php
-----Original Message-----
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Rongliang Wu
Sent: Wednesday, September 13, 2006 4:49 PM
To: gmx-users
Subject: [gmx-users] the gmxdump reveals less parameters than i expect
hello,gmx-users
i used grompp to get an tpr and used the gmxdump command to see if the
parameters are right,
but i found there are less parameters than i expect:
functype[12]=ANGLES, thA= 1.09270e+02, ctA= 3.22384e+02,
thB= 1.0927
0e+02, ctB= 3.22384e+02
functype[13]=ANGLES, thA= 1.08450e+02, ctA= 3.59227e+02, thB= 1.0845
0e+02, ctB= 3.59227e+02
functype[14]=ANGLES, thA= 1.07740e+02, ctA= 7.53624e+02, thB= 1.0774
0e+02, ctB= 7.53624e+02
functype[15]=ANGLES, thA= 1.18240e+02, ctA= 6.72400e+02, thB= 1.1824
0e+02, ctB= 6.72400e+02
functype[16]=ANGLES, thA= 1.05270e+02, ctA= 1.00483e+03, thB= 1.0527
0e+02, ctB= 1.00483e+03
here, i have 6 types of angles while it told me there are only 5 angle
typeps in,
and the parameters in the ff*bon.itp are right, the [ angles ] part in
the top are also right?
why? and i added the parameters in ff*bon.itp to topol.top file and
grompp again,
the same results are shown.
what does this part mean, which is from the gmxdump commmand?
regards!
thanks!
Rongliang Wu
[EMAIL PROTECTED]
2006-09-13
_______________________________________________
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
