Re: [gmx-users] grompp_d and mdrun_d issues with GBSA and normal mode analysis

This has been fixed with Berk's commit c06ee471... The error was not related to GB, but rather a combination of domain decomp.+nm+cut-offs. Cheers /Per 6 sep 2010 kl. 11.38 skrev Ehud Schreiber: Dear GROMACS users, I am encountering a couple of issues when trying to perform normal mode

RE: [gmx-users] grompp_d and mdrun_d issues with GBSA and normal mode analysis

Hi, For the moment you can add the option -nt 1 to mdrun, which will make it run without problems. Berk From: per.lars...@sbc.su.se Subject: Re: [gmx-users] grompp_d and mdrun_d issues with GBSA and normal mode analysis Date: Tue, 7 Sep 2010 16:12:28 +0200 To: gmx-users@gromacs.org This

[gmx-users] grompp_d and mdrun_d issues with GBSA and normal mode analysis

Dear GROMACS users, I am encountering a couple of issues when trying to perform normal mode analysis in an implicit solvent (GBSA) setting. I am using version 4.5.1 with double precision; unfortunately I do not have the single precision version installed for comparison. The starting point

Re: [gmx-users] grompp_d and mdrun_d issues with GBSA and normal mode analysis

Hi! This should work. I checked the code but did not find anything obvious. Could you please file a bugzilla and I'll have a look as soon as possible. Thanks! /Per 6 sep 2010 kl. 11.38 skrev Ehud Schreiber: Dear GROMACS users, I am encountering a couple of issues when trying to perform