<div>Dear Mark,</div>
<div>Thank you for your reply which solved my problem. </div>
<div>I want to add something for all gmx-users. I looked at the force field folders in share/top in which possible usable water models for each force field are listed in watermodels.dat files. If you want to use a different model that is not included in the list, look at the "pdb2gmx" title at the end of the manual.</div>
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<div>trevor </div>
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<div>On 10/01/2011 2:41 AM, trevor brown wrote:<br>> Dear friends,<br>> My run commands are below. It works without any error.<br>> However if I add -water tip3p at the end of pdg2gmx ... line it causes<br>> an error (Atomtpe HW not found) at grompp time.<br>
> Could anyone explain the difference?<br>> trevor<br>> pdb2gmx -ignh -f XXX.pdb -o fws.gro -p fws.top<br>> editconf -f fws.gro -bt dodecahedron -d 1.0<br>> editconf -f out.gro -o fws_ctr.gro -center 1.7 1.7 1.2<br>
> genbox -cp fws_ctr.gro -cs spc216.gro -o fws_b4em.gro -p fws.top</div>
<p>Not all water models are intended to go with all force fields. G43a1<br>does not define the HW atom type used for TIP3P water, possibly by<br>Berk's design :-). I don't remember whether it's reasonable to want to<br>
use TIP3P with the GROMOS forcefields, but presumably SPC water will<br>work with them.</p>
<p>Mark</p>