HAve look at the paper describing the topology ...
On May 3, 2010, at 6:52 PM, Alex Smolyanitsky wrote:
Hello everyone,
I am trying to include a POPC 53a6 topology from
LipidsForGro96_53a6.zip ( http://www.gromacs.org/index.php?title=Download_%26_Installation/User_contributions/Molecule_topologies
) for a simple lipid in water sim (gromacs version 4.0.5).
I am using the lipid coordinates from the same archive and here's my
topology:
***
#include "ffG53a6.itp"
#include "popc_53a6.itp"
#include "spc.itp"
[ system ]
;Name
test
[ molecules ]
POPC 128
SOL 3585
***
grompp throws a fatal error: " Value of 'multiplicity' in Proper
Dih. is 0, which is smaller than the minimum of 1" without any prior
warnings.
The error has to do with two dihedral angles with zero multiplicity:
...
22 23 24 25 1 90 -5.685 0
...
24 25 26 27 1 90 -5.685 0
...
So I looked at an ancient POPC topology for GROMOS87 and these
dihedrals have zero equilibrium angle and a multiplicity of 3:
...
22 23 24 25 1 0.0 5.858 3
...
24 25 26 27 1 0.0 5.858 3
...
Did the author of the 53a6 topology want to simply remove these
dihedrals by setting a multiplicity of zero? Or, should these two be
set according to the older topology? I know similar questions have
been asked here in the past, but I really want to make sure my
topology is sane. Thanks a lot.
Alex
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