Re: [gmx-users] Problem with topolbuild

It works. Thank you so much. Regards, Gunnar W. On Mon, Nov 9, 2009 at 4:26 PM, Bruce D. Ray wrote: > On Mon, November 9, 2009 at 8:14:29 AM, Gunnar Widtfeldt Reginsson > wrote: > > > Thank you. > > I am new to Unix commands, so could you please explain a little more how > I am to > > apply th

Re: [gmx-users] Problem with topolbuild

On Mon, November 9, 2009 at 8:14:29 AM, Gunnar Widtfeldt Reginsson wrote: > Thank you. > I am new to Unix commands, so could you please explain a little more how I am > to > apply these bug fixes? For short patches like these, I just use a text editor. Because the mailing list does not like th

Re: [gmx-users] Problem with topolbuild

Thank you. I am new to Unix commands, so could you please explain a little more how I am to apply these bug fixes? Thanks On Mon, Nov 9, 2009 at 12:51 PM, Bruce D. Ray wrote: > On Sun, November 8, 2009 at 5:31:30 PM, Gunnar Widtfeldt Reginsson > wrote: > > > > I have a small organic molecule t

Re: [gmx-users] Problem with topolbuild

On Sun, November 8, 2009 at 5:31:30 PM, Gunnar Widtfeldt Reginsson wrote: > I have a small organic molecule that I processed with antechamber using the gaff forcefield > and got a mol2 file. I want to get .gro and. itp files from this to use with GROMACS. So I tried > to use the program "topolbui

[gmx-users] Problem with topolbuild

Hi. I have a small organic molecule that I processed with antechamber using the gaff forcefield and got a mol2 file. I want to get .gro and. itp files from this to use with GROMACS. So I tried to use the program "topolbuild version 1.2" from the GROMACS website. when I execute the command: "topolb

[gmx-users] problem with topolbuild execution

Hello I am trying to generate a .itp file of a Fe4S4 cluster from mol2 file with the help of topolbuild1_2_1 programm but a error is comming during execution stating "Illegal characters for size information line". I dont know what is wrong with the input file. I am giving here the input mol2 fil