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On 1/02/2012 6:04 PM, Anushree Tripathi wrote:
<blockquote
cite="mid:CAAx43BzraTi7DEY52gWVLdtxyWq6Fw_1bnL5s1s6aQibCqbWDw@mail.gmail.com"
type="cite">When I run the command (i.e., make_ndx -f em.gro -o
index.ndx) ,it is showing the following options:<br>
0 System : 18379 atoms<br>
1 Protein : 11739 atoms<br>
2 Protein-H : 9135 atoms<br>
3 C-alpha : 1173 atoms<br>
4 Backbone : 3519 atoms<br>
5 MainChain : 4693 atoms<br>
6 MainChain+Cb : 5773 atoms<br>
7 MainChain+H : 5842 atoms<br>
8 SideChain : 5897 atoms<br>
9 SideChain-H : 4442 atoms<br>
10 Prot-Masses : 11739 atoms<br>
11 non-Protein : 6640 atoms<br>
12 Water : 6636 atoms<br>
13 SOL : 6636 atoms<br>
14 non-Water : 11743 atoms<br>
15 Ion : 4 atoms<br>
16 CL : 4 atoms<br>
17 Water_and_ions : 6640 atoms<br>
</blockquote>
<br>
So your system has 18K atoms, with 11K protein and the rest solvent
and ions. As Justin suggested, this coordinate file does not have
DPPC in it.<br>
<br>
<br>
<blockquote
cite="mid:CAAx43BzraTi7DEY52gWVLdtxyWq6Fw_1bnL5s1s6aQibCqbWDw@mail.gmail.com"
type="cite">for my work, I used 16|13 then 1|11.lastly I saved it
using 'q'.But there is no option for DPPC (as given in tutorial we
have to merge protein with DPPC).After runing the command (grompp
-f nvt.mdp -c em.gro -p topol.top -n index.ndx -o nvt.tpr),it is
showing error:<br>
<br>
Group DPPC not found in indexfile.<br>
Maybe you have non-default goups in your mdp file, while not using
the '-n' option of grompp.<br>
In that case use the '-n' option.<br>
<br>
To troubleshoot the error,I have kept one more group in index.ndx
file with number of atoms which I found from dppc.itp file(at the
end of file) like this<br>
<br>
[DPPC]<br>
1 2 3 4 5 6 7 8 9 10 11 12 13
14 15<br>
16 17 18 19 20 21 22 23 24 25 26 27 28
29 30<br>
31 32 33 34 35 36 37 38 39 40 41 42 43
44 45<br>
46 47 48 49 50<br>
</blockquote>
<br>
These numbers have to reference the atom numbers in the coordinate
file, not the [moleculetype]. Since you've done the latter, you get
the problem with T-coupling groups. But go back and use a coordinate
file that actually has DPPC in it.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAAx43BzraTi7DEY52gWVLdtxyWq6Fw_1bnL5s1s6aQibCqbWDw@mail.gmail.com"
type="cite"><br>
Again after running the grompp command (grompp -f nvt.mdp -c
em.gro -p topol.top -n index.ndx -o nvt.tpr),I am getting the
following error:<br>
<br>
Atom 1 in multiple T-Coupling groups (1 and 2).<br>
<br>
Please suggest me the reason as well as solution for this problem.<br>
<br>
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<br>
</blockquote>
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