[gmx-users] Re: Too close water molecules

David van der Spoel spoel at xray.bmc.uu.se
Mon Jan 5 19:27:00 CET 2004

On Mon, 5 Jan 2004, saurabh shakya wrote:

>I am using the opls force field and the cystines are
>neutral .I have tried spc,flexscp and tip3pgmx type
>water but the problem remains the same.

which atoms are getting close? OW-Cys-Hg? Could you check whether the 
Cb-Sg torsion has a dihedral attached to it? 

David van der Spoel, PhD, Assist. 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

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