[gmx-users] water tutorial
egorov at newhospital.ru
Fri May 5 09:18:18 CEST 2006
Dear Gromax list members,
I am trying to convert spc216.gro to tip3p216.gro. And to learn how to do this I try water tutorial. But input spc216.gro included in the tutorial has box dimentions 1.86206 in all three axes, but if I do pdb2gmx -f spc216.pdb -o spc216.gro -p spc216.top then I obtain spc216.gro with the next box dimentions 1.96800 1.99700 1.96900 at the bottom of the .gro file. So is this difference important for subsequent equilibration and if yes what can I do to obtain box sizes given in tutorial spc216.gro.
USMA, Russia, Yekaterinburg.
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