[gmx-users] unknown atom type HW

[Justin A. Lemkul]

nitu sharma wrote:
> Dear justin
> 
> 
>                    I am stuck with one problem , as in your given 
> tutorial I made the modified ffG53a6_lipid.itp file I have removed all 
> the HW from that file which comes from lipid.itp .
> 
> I have done all the modification which written their is no any atom type 
> in ffG53a6nb_lipid.itp .But when I run the grompp command with my 
> prepared topology file -
> ;       File 'rr1.top' was generated
> ;       By user: nitu (504)
> ;       On host: localhost.localdomain
> ;       At date: Wed Apr  8 23:37:18 2009
> ;
> ;       This is your topology file
> 
> ;  ; Include forcefield parameters
> #include "ffG53a6_lipid.itp"
> 
> ; Include chain topologies
> #include "rr1_A.itp"
> #include "rr1_B.itp"
> ; Include position restrain protein
> #ifdef POSRES_PROTEIN
> #include "rr1_A_pr.itp"
> #include "rr1_B_pr.itp"
> #endif
> 
> Include DMPC chain topology
> #include "dmpc.itp"
> 
> ; Include water topology
> #include "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 generic topology for ion
> 
> ; Name            num
> ; I#include "ions.itp"
> 
> [ system ]
> ; Name
> Protein in DMPC bilayer +Water
> 
> [ molecules ]
> ; Name            number
> Protein_A           1
> Protein_B           1
> DMPC              128
> SOL               3655
> NA+                11
> 
> I always get error like this-Program grompp, VERSION 4.0.3
> Source code file: toppush.c, line: 618
> 
> Fatal error:
> Unknown atomtype HW
> 
> Please let me know what possible error give this problem.
> I have try everything but this problem is still there.
> 

If you're still seeing this error, you've missed (at least) one HW entry.

-Justin

> Thanks
> 
> 
> NITU SHARMA
> SCHOOL OF LIFE SCIENCES
> JAWAHERLAL NEHRU UNIVERSITY
> NEW DELHI,
> INDIA
> 
> 
> 
> 
> 
> 
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> 
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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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