[gmx-users] files missing

David spoel at xray.bmc.uu.se
Thu Aug 11 09:08:23 CEST 2005


On Thu, 2005-08-11 at 10:18 +0530, Rahul Karyappa wrote:
> 
> Dear all,
> I ran x2top command to get .top file from .gro. But it gave me error
> for all the forcefields I used. The error was as follows:
> Fatal error: Library file ffG43a1.n2t not found in current dir nor in
> default directories.
> Also when I used other forcefields it gave me same errors but the file
> names were different i.e. ffG43b1.n2t, ffG43a2.n2t, ffoplsaa.n2t and
> ffgmx2.n2t.
> Please tell me where I can get these files. I have searched for these
> files on my pc (/usr/local/gromacs/share/top) but these are not there.
> Waiting for your kind reply.
> 
> 
> 
> 
> 
> Rahul Karyappa
> NCL, Pune
> India
> 
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> 

Which gromacs version?
I'm attaching the ffgmx version. Are you sure you don't want to use
pdb2gmx (for proteins)?
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-------------- next part --------------
O	O	1	C				; CARBONYL OXYGEN (C=O)
O	OM	1	C				; CARBOXYL OXYGEN (CO-)
O	OA	2	C	H			; HYDROXYL OXYGEN (OH)
O	OW	2	H	H			; WATER OXYGEN
N	N	3	H	C	C		; PEPTIDE NITROGEN (N OR NH)
N	NT	3	H	H	C		; TERMINAL NITROGEN (NH2)
N	NL	4	C	H	H	H	; TERMINAL NITROGEN (NH3)
N	NR5	2	C	C			; AROMATIC N (5-RING,2 BONDS)
N	NR5*	3	C	C	H		; AROMATIC N (5-RING,3 BONDS)
N	NP	3	C	C	FE		; PORPHYRIN NITROGEN
C	C   	3	C	O	*		; BARE CARBON (PEPTIDE,C=O,C-N)
; Note that order is importante here because of wildcards.
C	C3	4	H	H	H	*	; ALIPHATIC CH3 GROUP
C	C2	4	H	H	C	*	; ALIPHATIC CH2 GROUP
C	C1   	4	H	C	*	*	; ALIPHATIC CH GROUP
C	CB  	3	C	C	C		; BARE CARBON (5-,6-RING)
H	H   	1	N	 			; HYDROGEN BONDED TO NITROGEN
H	HO  	1	O	 			; HYDROXYL HYDROGEN
H	HW  	1	OW	 			; WATER HYDROGEN
H	HS  	1	S	 			; HYDROGEN BONDED TO SULFUR 
H	HC  	1	C	 			; HYDROGEN BONDED TO CARBON


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