Re: [gmx-users] combination rules -- the part about the combinationrules

, February 18, 2009 11:39 AM Subject: RE: [gmx-users] combination rules -- the part about the combinationrules Hi, No pairtypes are for bonded pair interactions, not for combinations of non-bonded interactions. The manual tells you how to do this: [ nonbond_params ] A_ii A_jj 2 a b

Re: [gmx-users] combination rules -- the part about the combinationrules

Shuangxing Dai wrote: Thanks for your answer. I changed the non-bond parameters in ffgmxnb.itp. like ; ij func abc6 Zn O2 ... . But error occured.. ERROR 1 [file ffgmxnb.itp, line 270]: Trying to add Buck.ham (SR) while the default