[gmx-users] seek for forcefield parameters

Jinyao Wang wangjy at ciac.jl.cn
Sun Nov 2 14:57:46 CET 2008


hi,gmx-users,
 I would like to study hydrogen bond in acetaldehyde system with Opls-AA force-field. But I found that the charge of hydrogen connecting to carbonyl group in acetaldehyde is 0 in the Opls-AA force-field.So it is not fit for me. 
It will be appreciated if anybody can supply forcefield parameters of the acetaldehyde or some suggestion for me.
	

        
 				

        Jinyao Wang
        wangjy at ciac.jl.cn
          2008-11-02


More information about the gromacs.org_gmx-users mailing list