Dear all,
Thank you so much for your suggestions. You don't know
how much you guys are helpful.
First with Tsjerk's suggestion of using gmxdump, I got
to know where the problem is. What I changed is
ffgmx.atp and spc.itp. It is useful to pdb2gmx. But
for grompp, it is not enough. I have to change
e, I found the mass of
the system is the mass of H2o ( about 12132) not
13501.164.
I got D2O topology from pdb2gmx correctly. But it
seems that grompp did not read in this topology.
Can anybody kindly tell me where the problem is? What
should I do to
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