[gmx-users] atom name not match

Anton Feenstra feenstra at chem.vu.nl
Mon Jan 5 09:35:01 CET 2004


Yu Sun wrote:
> Dear gmx-users,
> 
> I am modelling a SAM surface and want to do energy minimization. The SAM 
[...]
>       Warning: atom names in CATP10SAM.top and CATP10SAM_b4em.gro don't 
> match (O - HO)

Right -- your .top file says:

> [ molecules ]
> CAT               55
> OHT                   458
> SOL              6349
but your .gro file says:

>   359OHT     C1 4297   8.328   1.519   7.689
[...]
>   360CAT     C1 4309   8.328   1.520   8.550
[...]

I.e. the molecules are not in the same order! They must be exactly
the same in your .top file and your .gro.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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