[gmx-users] nrexcl and RB dihedrals

stelios stelios at chem.demokritos.gr
Thu Nov 30 16:29:08 CET 2006

Hi all,

hope you could help me with the following two issues :

First, after having introduced a new residue and used ffG43a1, I 
produced a .top file. In the [pairs] section it is not supposed to 
contain the 1-4 interactions since nrexcl=3, but surprisingly enough it 
does! Why's that ? Is there perhaps a misprint in the manual
<ftp://ftp.gromacs.org/pub/manual/3.0/manual-a4-3.0.pdf>_ page 96, 
[moleculetype] ) ?

Second, manual says that if you use RB dihedrals, then you have to erase 
the 1-4 interactions in [pairs]. Is this to be done by hand or there is 
another way to do it ?

Thanks in advance,

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