Hi, gmx solvate reports on the terminal what it has done, doesn't it? Someone needs to update the topology, so we wouldn't suppress the number you need ;-)
Mark On Wed, Apr 5, 2017 at 3:13 PM Chintan Bhagat <cbb.chin...@gmail.com> wrote: > Hello, > > I want to do stimulation of my protein in solvent, ethanolamine (different > percentage). > I have made box of 1 nm and then using command > "gmx solvate -cp 1AKI_newbox.gro -cs ethanolamine.gro -o 1AKI_solv.gro -p > topol.top", > As per my knowledge, i solvated my protein in ethanolamine. > Now I want to know the number of ethanolamine molecule present in box. Then > I looked in to *.top* file but no information is availble in the file > (SOL). > (As per intruction, program is only hard-coded to update the topology in > the case of water). > I found increase in number of molecules from 7200 to 128004 in > /home/lab1/Desktop/md2/1AKI_processed.gro.gro and 1AKI_solv.gro, > respectively. It means something is inserted in box (must be > ethanolamine!!!!!-my guess) > How can i know number of ethanolamine molecules? > > > for reference please find attched files. > > Thanking you in advance. > -- > Regards, > Chintan Bhagat > Research scholar, > Veer Narmad South Gujarat University, > India > -- > 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. -- 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.