[gmx-users] about counterions
Mark.Abraham at anu.edu.au
Tue May 15 05:32:54 CEST 2007
Rui Li wrote:
> Dear Mark
> Thank you for your reply
> Do you mean I can ignore the charge?
Only if you want an expensive random number generator.
> If the topology is broken, what should I do?
I already answered this. Appearing not to read the detailed reply that
someone gave up their time to write, is a great way to avoid getting
yourself any help in the future. :-)
>>> The number isn't integer, So how many counterions I should add?
>> Never mind about ions, probably your topology is broken before you got
>> started :-) Check your capping groups. If you used pdb2gmx, have a look
>> at the right hand (comment) column of the atom listing, where it shows
>> the cumulative charge. This will help you find the residue where things
>> start getting non-integral.
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