[gmx-users] Sanjay (REG: GROMMP ERROR IN MEMBRANE SIMULATION)

[Justin Lemkul]

On 5/13/15 12:25 PM, sanjay choubey wrote:
>
> Hi,  I am running membrane simulation. While running grompp command i am getting the error:
> Fatal error:Atomtype LC3 not found
> Here are my #include files in topol.top
> ; Include Position restraint file#ifdef POSRES#include "posre.itp"#endif;Include DPPC chain topology#include "dppc.itp"#include "gromos53a6_lipid.ff/forcefield.itp";Include water topology#include "gromos53a6.ff/spc.itp"#ifdef POSRES_WATER; Position restraint for each water oxygen[ position_restraints ];  i funct       fcx        fcy        fcz   1    1       1000       1000       1000#endif; Include topology for ions#include "gromos53a6.ff/ions.itp"                                                  KIndly anyone suggest how to overcome this error.                                                                                    With regards.
>

Please use sensible line endings in your emails; this is very difficult to read. 
  From what I see, the order of the #include statements is simply nonsense here. 
  You can't define position restraints before molecules and you certainly can't 
include a force field after molecules are defined.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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