[gmx-users] Fwd: FEP calculations problem and posible BUG onGROMACS-3.3.2

[Dallas B. Warren]

> The third problem is what I think can be a BUG on 3.3.2. This warning doesn't appear on 3.3.1:
> 
> *WARNING 2 [file aminoacids.dat, line 1]:
> *  T-Coupling group protein has fewer than 10% of the atoms (2381 out of
> *  36249)
> *  Maybe you want to try Protein and Non-Protein instead?
> 
> I strongly think this is an error because in my MDP file I have explicitly:
> * tc-grps         = protein non-protein
> 
> and because in the GROMPP out also appears:
> * T-Coupling       has 2 element(s): Protein Non-Protein

See http://wiki.gromacs.org/index.php/Errors#T-Coupling_group_XXX_has_fewer_than_10.25_of_the_atoms
-------------- next part --------------
A non-text attachment was scrubbed...
Name: winmail.dat
Type: application/ms-tnef
Size: 3018 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20071016/9603eb45/attachment.bin>