Re: minimization problem

From: Jeffrey Potoff (jpotoff_at_chem1.eng.wayne.edu)
Date: Tue Aug 09 2011 - 07:16:08 CDT

That's the parameter and PSF file. Where is your topology file?

On 8/9/2011 8:00 AM, Narasimhan LOGANATHAN wrote:
> Hi all,
> I have attached the parameter and topology file along with this.
> Could you help me to overcome the problem of splitPatch hydrogen
>
>
> bond o* h* 554.1349 1.0000 ! water
>
> angle h* o* h* 45.7696 109.47 ! water
>
> ! atom eps sigma eps (1:4) sigma(1:4)
> ! type (kcal/mol) (A)
> ! --------------------------------------------------------------
> NONBonded h* 0.0000 0.0000 0.0000 0.0000
> NONBonded ho 0.0000 0.0000 0.0000 0.0000
> NONBonded o* 0.1554 3.1655 0.1554 3.1655
>
> PSF
>
> 1 !NTITLE
> REMARKS VMD generated structure x-plor psf file
>
> 2520 !NATOM
> 1 0 1 1 0.410000 1.0079 0
> 2 0 1 1 0.410000 1.0079 0
> 3 0 2 2 -0.820000 15.9994 0
> 4 0 1 1 0.410000 1.0079 0
> 5 0 1 1 0.410000 1.0079 0
> 6 0 2 2 -0.820000 15.9994 0
>
> 840 !NTHETA: angles
> 4 3 5 7 6 8 1 9 2
> 13 12 14 10 15 11 19 18 20
> 16 21 17 25 24 26 22 27 23
> 31 30 32 34 33 35 28 36 29
> 40 39 41 37 42 38 46 45 47
> 43 48 44 52 51 53 49 54 50
> 58 57 59 61 60 62 55 63 56
> 67 66 68 64 69 65 73 72 74
> 70 75 71 79 78 80 76 81 77
>
>
> 0 !NPHI: dihedrals
>
>
> 0 !NIMPHI: impropers
>
>
> 0 !NDON: donors
>
>
> 0 !NACC: acceptors
>
>
> 0 !NNB
>
> Regards
> Naresh

-- 
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Jeffrey J. Potoff			  jpotoff_at_chem1.eng.wayne.edu
Associate Professor			  Wayne State University		
Department of Chemical Engineering and Materials Science
5050 Anthony Wayne Dr			  Phone:(313)577-9357		
Detroit, MI 48202  	                  Fax:  (313)578-5815
http://potoff1.eng.wayne.edu
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