[gmx-users] Re:Re: g_order in GROMACS 3.3.2 and 3.3.1
d93543002 at ntu.edu.tw
Sun Oct 7 11:34:16 CEST 2007
Dear all GROMACS user :
After generating the .ndx file which contained only one group that one tail of DPPC,
I use g_order to calculate order parameters. But there are nothing in deuter.xvg and order.xvg file.
The process is listed below:
step1: make_ndx -f XXX.pdb -o index.ndx
then type : a C17 C18 ... C31 (C31 is methyl and C17...C30 is methylene in one tail of DPPC lipid)
then type : name 3 sn_1 (0 is for system, 1 is for DPPC, 2 is for SOL )
then type : q
step2 : delete all groups in the index.ndx except sn_1 group.
step3 : g_order -f YYY.pdb -n index.ndx -s .tpr -od
Can someone tell me what wrong is in my process ?
Thank you very much.
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