[gmx-users] sovation with tip3p
chememp at gmail.com
Wed Jul 11 11:58:52 CEST 2012
I had this problem too.
unfortunately gmx not included tip3p model of water anymore.
You have two ways.
1.using spc216 that gmx offers or
2.Buil your system in Ambertools (leap) and convert your .prmtop and
.inpcrd files to .top and .gro
if you persist on using tip3p water model i suggest you to pick second way.
Subject: [gmx-users] sovation with tip3p
I'm going to do the step 3 in Justin's tutorial (Lysozyme in water) .
In this step, the solvation is accomplished through this command:
genbox -cp 1AKI_newbox.gro -cs spc216.gro -o 1AKI_solv.gro -p topol.top
in which that spc216.gro is used. In first step I had used the TIP3P
water model, here I'd rather to call TIP3P too. But there is not
tip3p.gro in share/top .
I would appreciate you if you give me any suggestion.
Thanks in advance.
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