[gmx-users] nrexcl and RB dihedrals
stelios at chem.demokritos.gr
Thu Nov 30 16:29:08 CET 2006
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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