[gmx-users] Topology file for D2O

2007-03-27 Thread Joys Yu
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

[gmx-users] Topology file for D2O

2007-03-26 Thread Joys Yu
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