[gmx-users] Re: gmx-users Digest, Vol 69, Issue 123
Vitaly V. Chaban
vvchaban at gmail.com
Sun Jan 24 19:59:53 CET 2010
> You said before:
> "> > 5. What does your .top look like? (does it list the organic molecule
> > > only once in the [ molecules ] section?)
> Only once."
OK. We misunderstood one another. I meant "CIP is mentioned only once"
= "one string with CIP molecules number". So this entry was not really
> Does this mean you have only one solute? Or that you have only one entry for
> solute, which you then have multiple molecules of in the system? There
> certainly can be confusion if you aren't describing your system clearly.
> The reason for asking is that the problematic atom numbers (which are greater
> than 42, as Chris pointed out) would indicate one of two possibilities:
> 1. CIP is present multiple times, and one of those molecules (at least) is
> having a problem.
YES. I just need to find out why the problem appears.
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