[gmx-users] dihedral angle problems

David spoel at xray.bmc.uu.se
Tue Aug 17 21:50:18 CEST 2004

On Tue, 2004-08-17 at 17:23, SLN Prasad Reddy wrote:
> Hello gromacs users
>              I am simulating a protein with ATP.To run pdb2gmx command i need to modify the atomnames of atp and add hydrogens as per the ffgmx.itp ( i am using forcefield-0 of gromacs-3.1.1).After using 'editconf' and 'genbox'commands If i run grompp command to genarate xxx.tpr file it is complaining that diherdral angles are not properly set for ATP.Kindly suggest me a solution for this problem.Your help is deeply appreciated.
please check other force fields for ATP (opls or gromos-43). Do also
consider upgrading to 3.2.1

> Thanking you
> prasad.
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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

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