[gmx-users] the gmxdump reveals less parameters than i expect

[Mu Yuguang (Dr)]

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: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] 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
　　　　　　　　wurl04 at iccas.ac.cn
　　　　　　　　　　2006-09-13