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

Rongliang Wu wurl04 at iccas.ac.cn
Wed Sep 13 10:48:57 CEST 2006


	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? 



        Rongliang Wu
        wurl04 at iccas.ac.cn

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