> Send gmx-users mailing list submissions to > gmx-users@gromacs.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://lists.gromacs.org/mailman/listinfo/gmx-users > or, via email, send a message with subject or body 'help' to > gmx-users-requ...@gromacs.org > > You can reach the person managing the list at > gmx-users-ow...@gromacs.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of gmx-users digest..." > > > Today's Topics: > > 1. Restarting a simulation after replacing an empty md.trr file > (arun kumar) > 2. Re: Re: Reaction field zero and ions (Justin Lemkul) > 3. Re: Calculating diffusion coefficient in three dimension > (Dr. Vitaly Chaban) > 4. Re: Re: Reaction field zero and ions (Dr. Vitaly Chaban) > 5. Re: Re: g_analyze (Justin Lemkul) > 6. Re: Re: g_analyze (Justin Lemkul) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 12 Nov 2013 11:45:05 +0530 > From: arun kumar <arunjones.kuma...@gmail.com> > Subject: [gmx-users] Restarting a simulation after replacing an empty > md.trr file > To: gmx-users@gromacs.org > Message-ID: > <cagm9vj8dn+fqb-cigjdvv+i1mq7mc2cxvkde3gsp5+lwhds...@mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Dear Gromacs users, > > I am running a 50ns simulation of a protein having nearly 700 residues on > 60 threads (Gromacs 4.6.3). > At one point i got a disk space problem, so i have deleted the md.trr file > and created an empty md.trr file. when i tried to restart the simulation > from check point file on 100 threads, [ mdrun -v -deffnm md -cpi md.cpt > -nt > 100 ] > i am getting a note and an error as fallows > > Reading checkpoint file md.cpt generated: > #PME-nodes mismatch, > current program: 100 > checkpoint file: 60 > Gromacs binary or parallel settings not identical to previous run. > Continuation is exact, but is not guaranteed to be binary identical. > ... > > Source code file: checkpoint.c, line: 1767 > Fatal error: > Can't read 1048576 bytes of 'md.trr' to compute checksum. The file > has been replaced or its contents has been modified. > > please help me in overcoming this problem. > > Thanking you. > > -- > Arun Kumar Somavarapu > Project-JRF > Dr. Pawan Gupta's lab > Protein Science and Engineering Dept, > Institute of Microbial Tecnology, > Sec 39-A, Chandigarh - 160036. > > > ------------------------------ > > Message: 2 > Date: Mon, 11 Nov 2013 13:06:32 -0500 > From: Justin Lemkul <jalem...@vt.edu> > Subject: Re: [gmx-users] Re: Reaction field zero and ions > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: <52811ca8.5030...@vt.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > > On 11/11/13 12:08 PM, Williams Ernesto Miranda Delgado wrote: >> Hello >> If I did the MD simulation using PME and neutralized with ions, and I >> want >> to rerun this time with reaction field zero, is there any problem if I >> keep the ions? This is for LIE calculation. I am using AMBER99SB. > > Why do you think it necessary to delete them? > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > > ================================================== > > > ------------------------------ > > Message: 3 > Date: Tue, 12 Nov 2013 13:02:54 +0100 > From: "Dr. Vitaly Chaban" <vvcha...@gmail.com> > Subject: Re: [gmx-users] Calculating diffusion coefficient in three > dimension > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: > <capxdd+abay6mj_dkn6_k+mkbuty4eyzspdvdxj+m-m-2zae...@mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > MSD is 3D by default. > > > Dr. Vitaly V. Chaban > > > On Tue, Nov 12, 2013 at 6:01 AM, Venkat Reddy <venkat...@gmail.com> wrote: >> Dear all, >> I am simulating a spherical lipid vesicle. I want to calculate the >> diffusion coefficient for each lipid component in 3D. How to calculate >> it >> using g_msd (or any other tool like g_velacc)? >> >> Thank you for your concern >> >> -- >> With Best Wishes >> Venkat Reddy Chirasani >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> * Please don't post (un)subscribe requests to the list. Use the >> www interface or send it to gmx-users-requ...@gromacs.org. >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > ------------------------------ > > Message: 4 > Date: Tue, 12 Nov 2013 13:04:10 +0100 > From: "Dr. Vitaly Chaban" <vvcha...@gmail.com> > Subject: Re: [gmx-users] Re: Reaction field zero and ions > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: > <capxdd+zuwgcfdx+hymrgi7tm4pa5fnczemr+tdswd5yqvaq...@mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > There are no problems to have ions while using Reaction-Field treatment. > > > Dr. Vitaly V. Chaban > > > On Mon, Nov 11, 2013 at 7:06 PM, Justin Lemkul <jalem...@vt.edu> wrote: >> >> >> On 11/11/13 12:08 PM, Williams Ernesto Miranda Delgado wrote: >>> >>> Hello >>> If I did the MD simulation using PME and neutralized with ions, and I >>> want >>> to rerun this time with reaction field zero, is there any problem if I >>> keep the ions? This is for LIE calculation. I am using AMBER99SB. >> >> >> Why do you think it necessary to delete them? >> >> -Justin >> >> -- >> ================================================== >> >> Justin A. Lemkul, Ph.D. >> Postdoctoral Fellow >> >> Department of Pharmaceutical Sciences >> School of Pharmacy >> Health Sciences Facility II, Room 601 >> University of Maryland, Baltimore >> 20 Penn St. >> Baltimore, MD 21201 >> >> jalem...@outerbanks.umaryland.edu | (410) 706-7441 >> >> ================================================== >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> * Please don't post (un)subscribe requests to the list. Use the www >> interface or send it to gmx-users-requ...@gromacs.org. >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > ------------------------------ > > Message: 5 > Date: Tue, 12 Nov 2013 08:14:35 -0500 > From: Justin Lemkul <jalem...@vt.edu> > Subject: Re: [gmx-users] Re: g_analyze > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: <528229bb.6080...@vt.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > > On 11/11/13 5:39 PM, bharat gupta wrote: >> Sorry, I attached the wrong file . Here's the average file generate from >> one of the files I sent in my last mail. I used the command g_analyze -f >> hbond_115-water.xvg -av hbond_115-water-avg.xvg. Here's the file >> obtained >> from this command :- >> >> https://www.dropbox.com/s/sovzk40cudznfjw/hbond_115-water-avg.xvg >> >> Now, if you see, the graph (in previous mail) and average file, both >> correlates well. I have a doubt about interpreting the result from >> g_analyze. The value "7.150740e+00" implies that on average 7 hydrogen >> bonds are formed during the simulation time of 5ns to 10ns. What does >> then >> the average file or its graph tells ?? >> > > It's an average over sets. It is not equivalent to the output printed to > the > screen, nor is it supposed to. The value printed to the screen is the > actual > average of the data set of interest, as is intuitive from your values. An > average of 4 is impossible if all the data points are in the range of 6-9. > > -Justin > >> >> >> On Mon, Nov 11, 2013 at 9:58 PM, Justin Lemkul <jalem...@vt.edu> wrote: >> >>> >>> >>> On 11/11/13 4:06 AM, bharat gupta wrote: >>> >>>> In addition to my previous question, I have another question about >>>> g_analyze. When I used the hbond.xvg file to get the average and >>>> plotted >>>> the average.xvg file I found that the average value is round 4 to 5 >>>> according to the graph. But g_analyze in its final calculation gives >>>> 7.150 >>>> as the average values... Here's the link for the graph and result of >>>> average value calculated by g_analyze :- >>>> >>>> std. dev. relative deviation of >>>> standard --------- cumulants from >>>> those of >>>> set average deviation sqrt(n-1) a Gaussian >>>> distribition >>>> cum. 3 cum. >>>> 4 >>>> SS1 * 7.150740e+00 * 8.803173e-01 1.760635e-02 0.062 >>>> 0.163 >>>> >>>> SS2 1.490604e+00 1.164761e+00 2.329523e-02 0.495 0.153 >>>> >>>> https://www.dropbox.com/s/1vqixenyerha7qq/115-water.png >>>> >>>> Here's the link hbond.xvg file and its averaged file >>>> https://www.dropbox.com/s/4n0m47o3mrjn3o8/hbond_115-water.xvg >>>> https://www.dropbox.com/s/4n0m47o3mrjn3o8/hbond_115-water.xvg >>>> >>>> >>> Neither of these files produce output that corresponds to the PNG image >>> above. Both files have values in 6-9 H-bond range and thus agree with >>> the >>> g_analyze output, which I can reproduce. I suspect you're somehow >>> getting >>> your files mixed up. >>> >>> >>> -Justin >>> >>> >>>> On Mon, Nov 11, 2013 at 3:30 PM, bharat gupta >>>> <bharat.85.m...@gmail.com> >>>> wrote: >>>> >>>> thank you informing about g_rdf... >>>>> >>>>> Is it possible to dump the structure with those average water >>>>> molecules >>>>> interacting with the residues. I generated the hbond.log file which >>>>> gives >>>>> the details but I need to generate a figure for this ?? >>>>> >>>>> >>>>> >>>>> On Mon, Nov 11, 2013 at 10:40 AM, Justin Lemkul <jalem...@vt.edu> >>>>> wrote: >>>>> >>>>> >>>>>> >>>>>> On 11/10/13 8:38 PM, bharat gupta wrote: >>>>>> >>>>>> But trjorder can be used to calculate the hydration layer or shell >>>>>>> around >>>>>>> residues ... Right ?? >>>>>>> >>>>>>> >>>>>>> Yes, but I also tend to think that integrating an RDF is also a >>>>>>> more >>>>>> straightforward way of doing that. With trjorder, you set some >>>>>> arbitrary >>>>>> cutoff that may or may not be an informed decision - with an RDF it >>>>>> is >>>>>> clear where the hydration layers are. >>>>>> >>>>>> -Justin >>>>>> >>>>>> >>>>>> >>>>>> On Mon, Nov 11, 2013 at 10:35 AM, Justin Lemkul <jalem...@vt.edu> >>>>>>> wrote: >>>>>>> >>>>>>> >>>>>>> >>>>>>>> On 11/10/13 8:30 PM, bharat gupta wrote: >>>>>>>> >>>>>>>> Thanks for your reply. I was missing the scientific notation >>>>>>>> part. >>>>>>>> Now >>>>>>>> >>>>>>>>> everything is fine. >>>>>>>>> >>>>>>>>> Regarding trjorder, it doesn't measure h-bonds but gives the >>>>>>>>> water >>>>>>>>> nearest >>>>>>>>> to protein. >>>>>>>>> >>>>>>>>> >>>>>>>>> I wouldn't try to draw any sort of comparison between the >>>>>>>>> output of >>>>>>>>> >>>>>>>> trjorder and g_hbond. If you want to measure H-bonds, there's >>>>>>>> only >>>>>>>> one >>>>>>>> tool for that. >>>>>>>> >>>>>>>> >>>>>>>> -Justin >>>>>>>> >>>>>>>> -- >>>>>>>> ================================================== >>>>>>>> >>>>>>>> Justin A. Lemkul, Ph.D. >>>>>>>> Postdoctoral Fellow >>>>>>>> >>>>>>>> Department of Pharmaceutical Sciences >>>>>>>> School of Pharmacy >>>>>>>> Health Sciences Facility II, Room 601 >>>>>>>> University of Maryland, Baltimore >>>>>>>> 20 Penn St. >>>>>>>> Baltimore, MD 21201 >>>>>>>> >>>>>>>> jalem...@outerbanks.umaryland.edu | (410) 706-7441 >>>>>>>> >>>>>>>> ================================================== >>>>>>>> -- >>>>>>>> gmx-users mailing list gmx-users@gromacs.org >>>>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>>>>>>> * Please search the archive at http://www.gromacs.org/ >>>>>>>> Support/Mailing_Lists/Search before posting! >>>>>>>> * Please don't post (un)subscribe requests to the list. Use the >>>>>>>> www >>>>>>>> interface or send it to gmx-users-requ...@gromacs.org. >>>>>>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>>>>>>> >>>>>>>> >>>>>>>> -- >>>>>> ================================================== >>>>>> >>>>>> Justin A. Lemkul, Ph.D. >>>>>> Postdoctoral Fellow >>>>>> >>>>>> Department of Pharmaceutical Sciences >>>>>> School of Pharmacy >>>>>> Health Sciences Facility II, Room 601 >>>>>> University of Maryland, Baltimore >>>>>> 20 Penn St. >>>>>> Baltimore, MD 21201 >>>>>> >>>>>> jalem...@outerbanks.umaryland.edu | (410) 706-7441 >>>>>> >>>>>> ================================================== >>>>>> -- >>>>>> gmx-users mailing list gmx-users@gromacs.org >>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>>>>> * Please search the archive at http://www.gromacs.org/ >>>>>> Support/Mailing_Lists/Search before posting! >>>>>> * Please don't post (un)subscribe requests to the list. Use the www >>>>>> interface or send it to gmx-users-requ...@gromacs.org. >>>>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>>>>> >>>>>> >>>>> >>>>> >>>>> >>>>> >>> -- >>> ================================================== >>> >>> Justin A. Lemkul, Ph.D. >>> Postdoctoral Fellow >>> >>> Department of Pharmaceutical Sciences >>> School of Pharmacy >>> Health Sciences Facility II, Room 601 >>> University of Maryland, Baltimore >>> 20 Penn St. >>> Baltimore, MD 21201 >>> >>> jalem...@outerbanks.umaryland.edu | (410) 706-7441 >>> >>> ================================================== >>> -- >>> gmx-users mailing list gmx-users@gromacs.org >>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>> * Please search the archive at http://www.gromacs.org/ >>> Support/Mailing_Lists/Search before posting! >>> * Please don't post (un)subscribe requests to the list. Use the www >>> interface or send it to gmx-users-requ...@gromacs.org. >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > > ================================================== > > > ------------------------------ > > Message: 6 > Date: Tue, 12 Nov 2013 08:15:25 -0500 > From: Justin Lemkul <jalem...@vt.edu> > Subject: Re: [gmx-users] Re: g_analyze > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: <528229ed.9080...@vt.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > > On 11/11/13 6:56 PM, bharat gupta wrote: >> Hi, >> >> I tried g_select to dump the structure with the interacting water >> molecules, but I don't know know how to do that. I searched for some >> threads in the discussion but wasn't able to find anything related to my >> need. Can you explain how can I do that ? >> > > Start with g_select -select 'help all' and see what you can determine. > Such > selections are rather straightforward and have been explained several > times on > the list. If you need help, show us what you're doing and describe why it > isn't > what you want. It will ultimately save a lot of time. > > -Justin > >> >> On Tue, Nov 12, 2013 at 7:39 AM, bharat gupta >> <bharat.85.m...@gmail.com>wrote: >> >>> Sorry, I attached the wrong file . Here's the average file generate >>> from >>> one of the files I sent in my last mail. I used the command g_analyze >>> -f >>> hbond_115-water.xvg -av hbond_115-water-avg.xvg. Here's the file >>> obtained >>> from this command :- >>> >>> https://www.dropbox.com/s/sovzk40cudznfjw/hbond_115-water-avg.xvg >>> >>> Now, if you see, the graph (in previous mail) and average file, both >>> correlates well. I have a doubt about interpreting the result from >>> g_analyze. The value "7.150740e+00" implies that on average 7 hydrogen >>> bonds are formed during the simulation time of 5ns to 10ns. What does >>> then >>> the average file or its graph tells ?? >>> >>> >>> >>> On Mon, Nov 11, 2013 at 9:58 PM, Justin Lemkul <jalem...@vt.edu> wrote: >>> >>>> >>>> >>>> On 11/11/13 4:06 AM, bharat gupta wrote: >>>> >>>>> In addition to my previous question, I have another question about >>>>> g_analyze. When I used the hbond.xvg file to get the average and >>>>> plotted >>>>> the average.xvg file I found that the average value is round 4 to 5 >>>>> according to the graph. But g_analyze in its final calculation gives >>>>> 7.150 >>>>> as the average values... Here's the link for the graph and result of >>>>> average value calculated by g_analyze :- >>>>> >>>>> std. dev. relative deviation >>>>> of >>>>> standard --------- cumulants from >>>>> those >>>>> of >>>>> set average deviation sqrt(n-1) a Gaussian >>>>> distribition >>>>> cum. 3 cum. >>>>> 4 >>>>> SS1 * 7.150740e+00 * 8.803173e-01 1.760635e-02 0.062 >>>>> 0.163 >>>>> >>>>> SS2 1.490604e+00 1.164761e+00 2.329523e-02 0.495 0.153 >>>>> >>>>> https://www.dropbox.com/s/1vqixenyerha7qq/115-water.png >>>>> >>>>> Here's the link hbond.xvg file and its averaged file >>>>> https://www.dropbox.com/s/4n0m47o3mrjn3o8/hbond_115-water.xvg >>>>> https://www.dropbox.com/s/4n0m47o3mrjn3o8/hbond_115-water.xvg >>>>> >>>>> >>>> Neither of these files produce output that corresponds to the PNG >>>> image >>>> above. Both files have values in 6-9 H-bond range and thus agree with >>>> the >>>> g_analyze output, which I can reproduce. I suspect you're somehow >>>> getting >>>> your files mixed up. >>>> >>>> >>>> -Justin >>>> >>>> >>>>> On Mon, Nov 11, 2013 at 3:30 PM, bharat gupta >>>>> <bharat.85.m...@gmail.com> >>>>> wrote: >>>>> >>>>> thank you informing about g_rdf... >>>>>> >>>>>> Is it possible to dump the structure with those average water >>>>>> molecules >>>>>> interacting with the residues. I generated the hbond.log file which >>>>>> gives >>>>>> the details but I need to generate a figure for this ?? >>>>>> >>>>>> >>>>>> >>>>>> On Mon, Nov 11, 2013 at 10:40 AM, Justin Lemkul <jalem...@vt.edu> >>>>>> wrote: >>>>>> >>>>>> >>>>>>> >>>>>>> On 11/10/13 8:38 PM, bharat gupta wrote: >>>>>>> >>>>>>> But trjorder can be used to calculate the hydration layer or >>>>>>> shell >>>>>>>> around >>>>>>>> residues ... Right ?? >>>>>>>> >>>>>>>> >>>>>>>> Yes, but I also tend to think that integrating an RDF is also a >>>>>>>> more >>>>>>> straightforward way of doing that. With trjorder, you set some >>>>>>> arbitrary >>>>>>> cutoff that may or may not be an informed decision - with an RDF it >>>>>>> is >>>>>>> clear where the hydration layers are. >>>>>>> >>>>>>> -Justin >>>>>>> >>>>>>> >>>>>>> >>>>>>> On Mon, Nov 11, 2013 at 10:35 AM, Justin Lemkul <jalem...@vt.edu> >>>>>>>> wrote: >>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>>> On 11/10/13 8:30 PM, bharat gupta wrote: >>>>>>>>> >>>>>>>>> Thanks for your reply. I was missing the scientific notation >>>>>>>>> part. >>>>>>>>> Now >>>>>>>>> >>>>>>>>>> everything is fine. >>>>>>>>>> >>>>>>>>>> Regarding trjorder, it doesn't measure h-bonds but gives the >>>>>>>>>> water >>>>>>>>>> nearest >>>>>>>>>> to protein. >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> I wouldn't try to draw any sort of comparison between the >>>>>>>>>> output >>>>>>>>>> of >>>>>>>>>> >>>>>>>>> trjorder and g_hbond. If you want to measure H-bonds, there's >>>>>>>>> only >>>>>>>>> one >>>>>>>>> tool for that. >>>>>>>>> >>>>>>>>> >>>>>>>>> -Justin >>>>>>>>> >>>>>>>>> -- >>>>>>>>> ================================================== >>>>>>>>> >>>>>>>>> Justin A. Lemkul, Ph.D. >>>>>>>>> Postdoctoral Fellow >>>>>>>>> >>>>>>>>> Department of Pharmaceutical Sciences >>>>>>>>> School of Pharmacy >>>>>>>>> Health Sciences Facility II, Room 601 >>>>>>>>> University of Maryland, Baltimore >>>>>>>>> 20 Penn St. >>>>>>>>> Baltimore, MD 21201 >>>>>>>>> >>>>>>>>> jalem...@outerbanks.umaryland.edu | (410) 706-7441 >>>>>>>>> >>>>>>>>> ================================================== >>>>>>>>> -- >>>>>>>>> gmx-users mailing list gmx-users@gromacs.org >>>>>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>>>>>>>> * Please search the archive at http://www.gromacs.org/ >>>>>>>>> Support/Mailing_Lists/Search before posting! >>>>>>>>> * Please don't post (un)subscribe requests to the list. Use the >>>>>>>>> www >>>>>>>>> interface or send it to gmx-users-requ...@gromacs.org. >>>>>>>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>>>>>>>> >>>>>>>>> >>>>>>>>> -- >>>>>>> ================================================== >>>>>>> >>>>>>> Justin A. Lemkul, Ph.D. >>>>>>> Postdoctoral Fellow >>>>>>> >>>>>>> Department of Pharmaceutical Sciences >>>>>>> School of Pharmacy >>>>>>> Health Sciences Facility II, Room 601 >>>>>>> University of Maryland, Baltimore >>>>>>> 20 Penn St. >>>>>>> Baltimore, MD 21201 >>>>>>> >>>>>>> jalem...@outerbanks.umaryland.edu | (410) 706-7441 >>>>>>> >>>>>>> ================================================== >>>>>>> -- >>>>>>> gmx-users mailing list gmx-users@gromacs.org >>>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>>>>>> * Please search the archive at http://www.gromacs.org/ >>>>>>> Support/Mailing_Lists/Search before posting! >>>>>>> * Please don't post (un)subscribe requests to the list. Use the www >>>>>>> interface or send it to gmx-users-requ...@gromacs.org. >>>>>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>>>>>> >>>>>>> >>>>>> >>>>>> >>>>>> >>>>>> >>>> -- >>>> ================================================== >>>> >>>> Justin A. Lemkul, Ph.D. >>>> Postdoctoral Fellow >>>> >>>> Department of Pharmaceutical Sciences >>>> School of Pharmacy >>>> Health Sciences Facility II, Room 601 >>>> University of Maryland, Baltimore >>>> 20 Penn St. >>>> Baltimore, MD 21201 >>>> >>>> jalem...@outerbanks.umaryland.edu | (410) 706-7441 >>>> >>>> ================================================== >>>> -- >>>> gmx-users mailing list gmx-users@gromacs.org >>>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>>> * Please search the archive at http://www.gromacs.org/ >>>> Support/Mailing_Lists/Search before posting! >>>> * Please don't post (un)subscribe requests to the list. Use the www >>>> interface or send it to gmx-users-requ...@gromacs.org. >>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>>> >>> >>> >>> >>> >>> > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > > ================================================== > > > ------------------------------ > > -- > gmx-users mailing list > gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > End of gmx-users Digest, Vol 115, Issue 52 > ****************************************** >
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