[gmx-users] making .top file of new LJ in Water
kmochi at ims.ac.jp
Mon Jan 28 05:45:39 CET 2013
Dear gmx users
I would like to start MD simulation for GAS Hydrate,
consisting of TIP4P and LJ representing N2.
I have made .top file by hand as following.
When I use grompp_d for making .tpr file,
I got the following error.
However, LJ name in .gro file is same as in .top file, which is "NX"
I am not sure what is wrong.
Could you please give me some advise ?
=== error ===
WARNING 1 [file GAS_Hydrate.top, line 25]:
4353 non-matching atom names
atom names from GAS_Hydrate.top will be used
atom names from N1088-N2.gro will be ignored
=== .top file ====
[ atomtypes ]
NX NX 0.0000 0.0000 A 3.69800e-01 0.787014e+00
[ moleculetype ]
[ atoms ]
1 NX 1 LJN NX 1 0.00000 28.000000
;--- TIP4P --
[ system ]
[ molecules ]
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