other atoms as well, you will need to find
a consistent force field, probably or completely LJ
or completely Buckingham.
Berk
Date: Thu, 26 Feb 2009 09:22:26 +1100
From: mark.abra...@anu.edu.au
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] combination rules -- the part
Shuangxing Dai wrote:
Thank you for your help. I checked all the force field, all of them are
with default non-bond params in LJ. So I still need to try new solution.
I add my non bond parameters in the .top file generated. Force field
files were not changed. Then I use grompp, the error was:
From: mark.abra...@anu.edu.au
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] combination rules -- the part
aboutthecombinationrules
Shuangxing Dai wrote:
Yes, add parameters for crystalline zinc oxide, which require
Buckingham nonbonded interactions, that is what I am doing. I think
Yes, add parameters for crystalline zinc oxide, which require Buckingham
nonbonded interactions, that is what I am doing. I think I have changed
all the necessary parts for the Buckingham potential. Is there any direct
way to accomplish my goal?
Since in ffgmxnb.itp, all the nonbond_params are LJ
for GROMACS users
Sent: Sunday, February 22, 2009 3:03 PM
Subject: RE: [gmx-users] combination rules -- the part
aboutthecombinationrules
Hi,
Is line 68 one of the lines you have added, or another one?
Berk
From: shuangxing...@gmail.com
To: gmx-users@gromacs.org
Subject: Re
Shuangxing Dai wrote:
No. I only changed 3 lines in ffgmxnb.itp. But there are hundreds of
lines of error informaion like this:
ERROR 77 [file ffgmxnb.itp, line 144]:
Trying to add LJ (SR) while the default nonbond type is Buck.ham (SR)
Sure, this is predictable. This force field's files
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