Re: [gmx-users] implicit solvent LINCS errors

ncs morse= no --- On 5/30/11 8:45 PM, Michael D. Daily wrote: Thanks for the recommendations everyone. I tried all of the mdp changes recommended by Justin (increase rlist, rvdw, etc to 2.0; change T-coupling to v-scale, and eliminate P-coupling). When I increased the distance cutoff

Re: [gmx-users] implicit solvent LINCS errors

of v-site terminal methyl groups. I can generate stable trajectories by starting my equilibration with 0.5 fs timesteps, and switching later. Mark -Justin I also tend to find that version 4.5.4 is much more stable than even 4.5.3 for implicit solvent simulations. -- Josh On Mon, 2011-05-

Re: [gmx-users] implicit solvent LINCS errors

Thanks Justin, this is very helpful. I'll attempt these fixes tomorrow. Mike On 5/30/2011 5:50 PM, Justin A. Lemkul wrote: Michael D. Daily wrote: Hi all, I'm trying to run implicit solvent calculations in gromacs 4.5 with the charmm forcefield. I am able to minimize succes

[gmx-users] implicit solvent LINCS errors

algorithm = shake morse= no Mike -- Michael D. Daily, Ph.D. Postdoctoral Fellow Qiang Cui group Department of Chemistry University of Wisconsin-Madison -- Michael D. Daily, Ph.D. Postdoctoral Fellow Qiang Cui group Department of Chemistry University of Wisconsin-Madison -

[gmx-users] (no subject)

algorithm = shake morse= no Mike -- Michael D. Daily, Ph.D. Postdoctoral Fellow Qiang Cui group Department of Chemistry University of Wisconsin-Madison -- Michael D. Daily, Ph.D. Postdoctoral Fellow Qiang Cui group Department of Chemistry University of Wisconsin-Madison