Hi, Gromacs always calculates full electrostatics at every time step if PME is used. That means, both the short-range and the long-range Coulomb contribution of the Ewald sum are updated at every time step.
Carsten On 19 Jan 2015, at 01:44, asasa qsqs <sanaz_d...@yahoo.com> wrote: > Dear Justin,I studied KALP15 in DPPC, would you please help me? I want to > know how often PME was updated in this tutorial? every 10th time step? How > can i know?Many thanks,Mrs.Mahdavi > > On Sunday, January 18, 2015 9:57 PM, > "gromacs.org_gmx-users-requ...@maillist.sys.kth.se" > <gromacs.org_gmx-users-requ...@maillist.sys.kth.se> wrote: > > > Send gromacs.org_gmx-users mailing list submissions to > gromacs.org_gmx-users@maillist.sys.kth.se > > To subscribe or unsubscribe via the World Wide Web, visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > or, via email, send a message with subject or body 'help' to > gromacs.org_gmx-users-requ...@maillist.sys.kth.se > > You can reach the person managing the list at > gromacs.org_gmx-users-ow...@maillist.sys.kth.se > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of gromacs.org_gmx-users digest..." > > > Today's Topics: > > 1. Decomposing the long range term of interaction energy > (Diogo Martins de =?UTF-8?Q?S=C3=A1?=) > 2. Re: Decomposing the long range term of interaction energy > (David van der Spoel) > 3. adding new residue (fatemeh ramezani) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 18 Jan 2015 06:07:41 -0700 > From: "Diogo Martins de =?UTF-8?Q?S=C3=A1?=" <sadi...@mol.bio.br> > To: gromacs.org_gmx-users@maillist.sys.kth.se > Subject: [gmx-users] Decomposing the long range term of interaction > energy > Message-ID: > > <20150118060741.9fb2472ef9329f096e098461db973df3.618ccf3321....@email14.secureserver.net> > > Content-Type: text/plain; charset="utf-8" > > I've been reading many tentatives of breaking down the long range term > of interaction, but have not found a feedback if any actually worked. Is > there a working method of achieving this? > > Att. > > Diogo > > > ------------------------------ > > Message: 2 > Date: Sun, 18 Jan 2015 15:48:37 +0100 > From: David van der Spoel <sp...@xray.bmc.uu.se> > To: gmx-us...@gromacs.org > Subject: Re: [gmx-users] Decomposing the long range term of > interaction energy > Message-ID: <54bbc7c5.9060...@xray.bmc.uu.se> > Content-Type: text/plain; charset=windows-1252; format=flowed > > On 2015-01-18 14:07, Diogo Martins de S? wrote: >> I've been reading many tentatives of breaking down the long range term >> of interaction, but have not found a feedback if any actually worked. Is >> there a working method of achieving this? >> >> Att. >> >> Diogo >> > We have done it and published the method in the supporting info of this > paper http://pubs.acs.org/doi/abs/10.1021/ct400404q > How useful it is depends on your system I guess. > Paper is interesting too :). > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > > > ------------------------------ > > Message: 3 > Date: Sun, 18 Jan 2015 18:26:27 +0000 (UTC) > From: fatemeh ramezani <fr_...@yahoo.com> > To: "gmx-users-ow...@gromacs.org" <gmx-users-ow...@gromacs.org>, > "gmx-users-requ...@gromacs.org" <gmx-users-requ...@gromacs.org>, > "gmx-us...@gromacs.org" <gmx-us...@gromacs.org> > Subject: [gmx-users] adding new residue > Message-ID: > > <488796205.2916602.1421605587462.javamail.ya...@jws10640.mail.bf1.yahoo.com> > > Content-Type: text/plain; charset=UTF-8 > > Dear gmx-usersI want to simulate collagen molecule by gromacs. I produce > hydroxyprolin parameter by swissparam site: > ; ---- > ; Built itp for zinc_901791.mol2 > ;??? by user vzoete???? Mon Jan 12 11:37:34 CET 2015 > ; ---- > ; > > [ atomtypes ] > ; name at.num? mass?? charge? ptype??? sigma??????????? epsilon > CR????? 6?? 12.0110? 0.0? A???????? 0.387541??? 0.230120? > HCMM??? 1??? 1.0079? 0.0? A???????? 0.235197??? 0.092048 > CO2M??? 6?? 12.0110? 0.0? A???????? 0.356359??? 0.292880? > O2CM??? 8?? 15.9994? 0.0? A???????? 0.302905??? 0.502080? > OR????? 8?? 15.9994? 0.0? A???????? 0.315378??? 0.636386? > HOR???? 1??? 1.0079? 0.0? A???????? 0.040001??? 0.192464? > NRP???? 7?? 14.0067? 0.0? A???????? 0.329632??? 0.836800 > HNRP??? 1??? 1.0079? 0.0? A???????? 0.040001??? 0.192464? > > > [ pairtypes ] > ;? i???? j??? func???? sigma1-4?????? epsilon1-4 ; THESE ARE 1-4 INTERACTIONS > CR?????? CR???? 1????? 0.338541??? 0.041840 > CR?????? HCMM?? 1????? 0.286869??? 0.062059 > CR?????? CO2M?? 1????? 0.347450??? 0.110698 > CR?????? O2CM?? 1????? 0.320723??? 0.144938 > CR?????? OR???? 1????? 0.326960??? 0.163176 > CR?????? HOR??? 1????? 0.189271??? 0.089737 > CR?????? NRP??? 1????? 0.334087??? 0.187114 > CR?????? HNRP?? 1????? 0.189271??? 0.089737 > > [ moleculetype ] > ; Name nrexcl > zinc_901791 3 > > [ atoms ] > ; nr type resnr resid atom cgnr charge mass > ?? 1 CR?? 1? LIG C1????? 1? 0.0000? 12.0110 > ?? 2 CR?? 1? LIG C2????? 2? 0.2800? 12.0110 > ?? 3 HCMM 1? LIG H1????? 3? 0.0000?? 1.0079 > ?? 4 CR?? 1? LIG C3????? 4? 0.5030? 12.0110 > ?? 5 CR?? 1? LIG C4????? 5? 0.3970? 12.0110 > ?? 6 HCMM 1? LIG H2????? 6? 0.0000?? 1.0079 > ?? 7 CO2M 1? LIG C5????? 7? 0.9060? 12.0110 > ?? 8 O2CM 1? LIG O1????? 8 -0.9000? 15.9994 > ?? 9 OR?? 1? LIG O2????? 9 -0.6800? 15.9994 > ? 10 HCMM 1? LIG H3???? 10? 0.0000?? 1.0079 > ? 11 HCMM 1? LIG H4???? 11? 0.0000?? 1.0079 > ? 12 HCMM 1? LIG H5???? 12? 0.0000?? 1.0079 > ? 13 HCMM 1? LIG H6???? 13? 0.0000?? 1.0079 > ? 14 HOR? 1? LIG H7???? 14? 0.4000?? 1.0079 > ? 15 NRP? 1? LIG N1???? 15 -0.9060? 14.0067 > ? 16 HNRP 1? LIG H8???? 16? 0.4500?? 1.0079 > ? 17 HNRP 1? LIG H9???? 17? 0.4500?? 1.0079 > ? 18 O2CM 1? LIG O3???? 18 -0.9000? 15.9994 > > [ bonds ] > ; ai aj fu b0 kb, b0 kb > ? 7?? 8 1 0.12610? 587519.8? 0.12610? 587519.8 > ? 7? 18 1 0.12610? 587519.8? 0.12610? 587519.8 > ? 1?? 5 1 0.15080? 256422.3? 0.15080? 256422.3 > ? 1?? 2 1 0.15080? 256422.3? 0.15080? 256422.3 > ? 1? 10 1 0.10930? 287014.9? 0.10930? 287014.9 > ? 1? 11 1 0.10930? 287014.9? 0.10930? 287014.9 > ? 2?? 3 1 0.10930? 287014.9? 0.10930? 287014.9 > ? 2?? 4 1 0.15080? 256422.3? 0.15080? 256422.3 > ? 2?? 9 1 0.14180? 303937.5? 0.14180? 303937.5 > ? 4? 12 1 0.10930? 287014.9? 0.10930? 287014.9 > ? 4? 13 1 0.10930? 287014.9? 0.10930? 287014.9 > ? 4? 15 1 0.14800? 231490.7? 0.14800? 231490.7 > ? 5?? 6 1 0.10930? 287014.9? 0.10930? 287014.9 > ? 5?? 7 1 0.15100? 230648.0? 0.15100? 230648.0 > ? 5? 15 1 0.14800? 231490.7? 0.14800? 231490.7 > ? 9? 14 1 0.09720? 469365.3? 0.09720? 469365.3 > ?15? 16 1 0.10280? 371144.2? 0.10280? 371144.2 > ?15? 17 1 0.10280? 371144.2? 0.10280? 371144.2 > > [ pairs ] > ; ai aj fu > ? 1? 12 1? > ? 1? 13 1? > ? 1? 14 1? > ? 1?? 8 1? > ? 1? 18 1? > ? 1? 16 1? > ? 1? 17 1? > ? 2?? 6 1? > ? 2?? 7 1? > ? 2? 16 1? > ? 2? 17 1? > ? 3?? 5 1? > ? 3? 10 1? > ? 3? 11 1? > ? 3? 12 1? > ? 3? 13 1? > ? 3? 15 1? > ? 3? 14 1? > ? 4? 10 1? > ? 4? 11 1? > ? 4? 14 1? > ? 4?? 6 1? > ? 4?? 7 1? > ? 5?? 9 1? > ? 5? 12 1? > ? 5? 13 1? > ? 6? 10 1? > ? 6? 11 1? > ? 6?? 8 1? > ? 6? 18 1? > ? 6? 16 1? > ? 6? 17 1? > ? 7? 10 1? > ? 7? 11 1? > ? 7? 16 1? > ? 7? 17 1? > ? 8? 15 1? > ? 9? 10 1? > ? 9? 11 1? > ? 9? 12 1? > ? 9? 13 1? > ? 9? 15 1? > ?10? 15 1? > ?11? 15 1? > ?12? 16 1? > ?12? 17 1? > ?13? 16 1? > ?13? 17 1? > ?15? 18 1? > > [ angles ] > ; ai aj ak fu th0 kth ub0 kub th0 > ? 2?? 1?? 5 1? 109.6080? 512.48 > ? 2?? 1? 10 1? 110.5490? 383.00 > ? 2?? 1? 11 1? 110.5490? 383.00 > ? 5?? 1? 10 1? 110.5490? 383.00 > ? 5?? 1? 11 1? 110.5490? 383.00 > ?10?? 1? 11 1? 108.8360? 310.74 > ? 1?? 2?? 3 1? 110.5490? 383.00 > ? 1?? 2?? 4 1? 109.6080? 512.48 > ? 1?? 2?? 9 1? 108.1330? 597.39 > ? 3?? 2?? 4 1? 110.5490? 383.00 > ? 3?? 2?? 9 1? 108.5770? 470.32 > ? 4?? 2?? 9 1? 108.1330? 597.39 > ? 2?? 4? 12 1? 110.5490? 383.00 > ? 2?? 4? 13 1? 110.5490? 383.00 > ? 2?? 4? 15 1? 106.4930? 710.01 > ?12?? 4? 13 1? 108.8360? 310.74 > ?12?? 4? 15 1? 106.2240? 525.13 > ?13?? 4? 15 1? 106.2240? 525.13 > ? 1?? 5?? 6 1? 110.5490? 383.00 > ? 1?? 5?? 7 1?? 98.4220? 198.73 > ? 1?? 5? 15 1? 106.4930? 710.01 > ? 6?? 5?? 7 1? 108.9040? 316.16 > ? 6?? 5? 15 1? 106.2240? 525.13 > ? 7?? 5? 15 1? 112.2380? 631.11 > ? 5?? 7?? 8 1? 114.6890? 728.07 > ? 5?? 7? 18 1? 114.6890? 728.07 > ? 8?? 7? 18 1? 130.6000? 711.20 > ? 2?? 9? 14 1? 106.5030? 477.55 > ? 4? 15?? 5 1? 112.2510? 519.10 > ? 4? 15? 16 1? 111.2060? 346.87 > ? 4? 15? 17 1? 111.2060? 346.87 > ? 5? 15? 16 1? 111.2060? 346.87 > ? 5? 15? 17 1? 111.2060? 346.87 > ?16? 15? 17 1? 107.7870? 348.08 > > [ dihedrals ] > ; ai aj ak al fu phi0 kphi mult phi0 > ? 1?? 2?? 4? 12 9?? 0.00?? 1.3389 1 > ? 1?? 2?? 4? 12 9 180.00? -1.3180 2 > ? 1?? 2?? 4? 12 9?? 0.00?? 0.5523 3 > ? 1?? 2?? 4? 13 9?? 0.00?? 1.3389 1 > ? 1?? 2?? 4? 13 9 180.00? -1.3180 2 > ? 1?? 2?? 4? 13 9?? 0.00?? 0.5523 3 > ? 1?? 2?? 4? 15 9?? 0.00? -1.3556 1 > ? 1?? 2?? 4? 15 9 180.00?? 1.1506 2 > ? 1?? 2?? 4? 15 9?? 0.00?? 1.2343 3 > ? 1?? 2?? 9? 14 9 180.00?? 0.5648 2 > ? 1?? 2?? 9? 14 9?? 0.00?? 0.4937 3 > ? 1?? 5?? 7?? 8 9 180.00?? 2.6401 2 > ? 1?? 5?? 7? 18 9 180.00?? 2.6401 2 > ? 1?? 5? 15?? 4 9?? 0.00?? 0.5230 3 > ? 1?? 5? 15? 16 9?? 0.00?? 0.3891 3 > ? 1?? 5? 15? 17 9?? 0.00?? 0.3891 3 > ? 2?? 1?? 5?? 6 9?? 0.00?? 1.3389 1 > ? 2?? 1?? 5?? 6 9 180.00? -1.3180 2 > ? 2?? 1?? 5?? 6 9?? 0.00?? 0.5523 3 > ? 2?? 1?? 5?? 7 9?? 0.00?? 0.6276 3 > ? 2?? 1?? 5? 15 9?? 0.00? -1.3556 1 > ? 2?? 1?? 5? 15 9 180.00?? 1.1506 2 > ? 2?? 1?? 5? 15 9?? 0.00?? 1.2343 3 > ? 2?? 4? 15?? 5 9?? 0.00?? 0.5230 3 > ? 2?? 4? 15? 16 9?? 0.00?? 0.3891 3 > ? 2?? 4? 15? 17 9?? 0.00?? 0.3891 3 > ? 3?? 2?? 1?? 5 9?? 0.00?? 1.3389 1 > ? 3?? 2?? 1?? 5 9 180.00? -1.3180 2 > ? 3?? 2?? 1?? 5 9?? 0.00?? 0.5523 3 > ? 3?? 2?? 1? 10 9?? 0.00?? 0.5941 1 > ? 3?? 2?? 1? 10 9 180.00? -2.8995 2 > ? 3?? 2?? 1? 10 9?? 0.00?? 0.6569 3 > ? 3?? 2?? 1? 11 9?? 0.00?? 0.5941 1 > ? 3?? 2?? 1? 11 9 180.00? -2.8995 2 > ? 3?? 2?? 1? 11 9?? 0.00?? 0.6569 3 > ? 3?? 2?? 4? 12 9?? 0.00?? 0.5941 1 > ? 3?? 2?? 4? 12 9 180.00? -2.8995 2 > ? 3?? 2?? 4? 12 9?? 0.00?? 0.6569 3 > ? 3?? 2?? 4? 13 9?? 0.00?? 0.5941 1 > ? 3?? 2?? 4? 13 9 180.00? -2.8995 2 > ? 3?? 2?? 4? 13 9?? 0.00?? 0.6569 3 > ? 3?? 2?? 4? 15 9?? 0.00?? 1.4477 1 > ? 3?? 2?? 4? 15 9 180.00? -1.1088 2 > ? 3?? 2?? 4? 15 9?? 0.00?? 0.5816 3 > ? 3?? 2?? 9? 14 9?? 0.00?? 1.2468 1 > ? 3?? 2?? 9? 14 9 180.00? -0.5774 2 > ? 3?? 2?? 9? 14 9?? 0.00?? 0.7238 3 > ? 4?? 2?? 1?? 5 9?? 0.00?? 0.2134 1 > ? 4?? 2?? 1?? 5 9 180.00?? 1.4267 2 > ? 4?? 2?? 1?? 5 9?? 0.00?? 0.6945 3 > ? 4?? 2?? 1? 10 9?? 0.00?? 1.3389 1 > ? 4?? 2?? 1? 10 9 180.00? -1.3180 2 > ? 4?? 2?? 1? 10 9?? 0.00?? 0.5523 3 > ? 4?? 2?? 1? 11 9?? 0.00?? 1.3389 1 > ? 4?? 2?? 1? 11 9 180.00? -1.3180 2 > ? 4?? 2?? 1? 11 9?? 0.00?? 0.5523 3 > ? 4?? 2?? 9? 14 9 180.00?? 0.5648 2 > ? 4?? 2?? 9? 14 9?? 0.00?? 0.4937 3 > ? 4? 15?? 5?? 6 9?? 0.00?? 0.5146 3 > ? 4? 15?? 5?? 7 9?? 0.00?? 0.5230 3 > ? 5?? 1?? 2?? 9 9?? 0.00? -1.4393 1 > ? 5?? 1?? 2?? 9 9 180.00?? 3.6777 2 > ? 5?? 1?? 2?? 9 9?? 0.00?? 0.9958 3 > ? 5? 15?? 4? 12 9?? 0.00?? 0.5146 3 > ? 5? 15?? 4? 13 9?? 0.00?? 0.5146 3 > ? 6?? 5?? 1? 10 9?? 0.00?? 0.5941 1 > ? 6?? 5?? 1? 10 9 180.00? -2.8995 2 > ? 6?? 5?? 1? 10 9?? 0.00?? 0.6569 3 > ? 6?? 5?? 1? 11 9?? 0.00?? 0.5941 1 > ? 6?? 5?? 1? 11 9 180.00? -2.8995 2 > ? 6?? 5?? 1? 11 9?? 0.00?? 0.6569 3 > ? 6?? 5?? 7?? 8 9?? 0.00? -0.2218 3 > ? 6?? 5?? 7? 18 9?? 0.00? -0.2218 3 > ? 6?? 5? 15? 16 9?? 0.00?? 0.5439 3 > ? 6?? 5? 15? 17 9?? 0.00?? 0.5439 3 > ? 7?? 5?? 1? 10 9?? 0.00? -0.2929 3 > ? 7?? 5?? 1? 11 9?? 0.00? -0.2929 3 > ? 7?? 5? 15? 16 9?? 0.00?? 0.5230 3 > ? 7?? 5? 15? 17 9?? 0.00?? 0.5230 3 > ? 8?? 7?? 5? 15 9 180.00?? 1.2552 2 > ? 9?? 2?? 1? 10 9?? 0.00? -1.3682 1 > ? 9?? 2?? 1? 10 9 180.00?? 2.2426 2 > ? 9?? 2?? 1? 10 9?? 0.00?? 0.5858 3 > ? 9?? 2?? 1? 11 9?? 0.00? -1.3682 1 > ? 9?? 2?? 1? 11 9 180.00?? 2.2426 2 > ? 9?? 2?? 1? 11 9?? 0.00?? 0.5858 3 > ? 9?? 2?? 4? 12 9?? 0.00? -1.3682 1 > ? 9?? 2?? 4? 12 9 180.00?? 2.2426 2 > ? 9?? 2?? 4? 12 9?? 0.00?? 0.5858 3?? > ? 9?? 2?? 4? 13 9?? 0.00? -1.3682 1 > ? 9?? 2?? 4? 13 9 180.00?? 2.2426 2 > ? 9?? 2?? 4? 13 9?? 0.00?? 0.5858 3 > ? 9?? 2?? 4? 15 9?? 0.00?? 0.6276 3 > ?10?? 1?? 5? 15 9?? 0.00?? 1.4477 1 > ?10?? 1?? 5? 15 9 180.00? -1.1088 2 > ?10?? 1?? 5? 15 9?? 0.00?? 0.5816 3 > ?11?? 1?? 5? 15 9?? 0.00?? 1.4477 1 > ?11?? 1?? 5? 15 9 180.00? -1.1088 2 > ?11?? 1?? 5? 15 9?? 0.00?? 0.5816 3 > ?12?? 4? 15? 16 9?? 0.00?? 0.5439 3 > ?12?? 4? 15? 17 9?? 0.00?? 0.5439 3 > ?13?? 4? 15? 16 9?? 0.00?? 0.5439 3 > ?13?? 4? 15? 17 9?? 0.00?? 0.5439 3 > ?15?? 5?? 7? 18 9 180.00?? 1.2552 2 > > [ dihedrals ] > ; ai aj ak al fu xi0 kxi xi0 kxi > ? 1?? 2?? 5? 10 2?? 0.00?? 0.0000 > ? 1?? 2?? 5? 11 2?? 0.00?? 0.0000 > ? 2?? 4?? 1?? 9 2?? 0.00?? 0.0000 > ? 2?? 4?? 1?? 3 2?? 0.00?? 0.0000 > ? 5?? 7?? 1? 15 2?? 0.00?? 0.0000 > ? 5?? 7?? 1?? 6 2?? 0.00?? 0.0000 > ? 7?? 8?? 5? 18 2?? 0.00 107.1941 > ? 4? 15?? 2? 12 2?? 0.00?? 0.0000 > ? 4? 12?? 2? 13 2?? 0.00?? 0.0000 > ?15?? 4?? 5? 16 2?? 0.00?? 0.0000 > ?15?? 4?? 5? 17 2?? 0.00?? 0.0000 > > > > > #ifdef POSRES_LIGAND > [ position_restraints ] > ; atom? type????? fx????? fy????? fz > ?? 1 1 1000 1000 1000 > ?? 2 1 1000 1000 1000 > ?? 4 1 1000 1000 1000 > ?? 5 1 1000 1000 1000 > ?? 7 1 1000 1000 1000 > ?? 8 1 1000 1000 1000 > ?? 9 1 1000 1000 1000 > ? 15 1 1000 1000 1000 > ? 18 1 1000 1000 1000 > #endif > > I added atomtypes section in .atp file. I added hydroxyprolin hydrogen data > in hdb file. > I dded [bonds], [angles], [dihedrals] and 2th [dihedrals] in ffbonded.itp > file respectively in [ bondtypes ], [ anglestypes ], [dihedraltypes ] and 2th > [dihedraltypes ].in the first grompp, this error appeared:number of > coordinates in coordinate file (x.pdb, 72323) > ???????????? does not match topology (x.top, 95870) > that the difference is equal to sol atom number that is 23547I dont know how > can I solve this problem. I appreciate any help. > ?Fatemeh Ramezani > > ------------------------------ > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. > > > End of gromacs.org_gmx-users Digest, Vol 129, Issue 63 > ****************************************************** > > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Dr. Carsten Kutzner Max Planck Institute for Biophysical Chemistry Theoretical and Computational Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel. +49-551-2012313, Fax: +49-551-2012302 http://www.mpibpc.mpg.de/grubmueller/kutzner http://www.mpibpc.mpg.de/grubmueller/sppexa -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.