gurgo> I want to perform MD Equilibration run under position restrained for gurgo> 200ps. Bond gurgo> distances were constrained using the LINCS (Linear Constraints) algorithm, gurgo> the water molecules were restrained using the SETTLE algorithm. In order to gurgo> do this I have modified nsteps in original pr.mdp file. Following is the gurgo> modified file contents: gurgo> Then I wanted to do grompp with this modified pr.mdp file. But it is showing gurgo> a Fatal error like, gurgo> Fatal Error: gurgo> number of coordinates in coordinate file does not match topology.
gurgo> But if I use the original pr.mdp (without modifying it for 200ps) the grompp gurgo> runs properly. I am not understanding what to do now. Please help me out. Please tell us all the actions you performed especially the tool you use for modifying .mdp. It seems the problem is in file formats... -- Vitaly V. Chaban School of Chemistry National University of Kharkiv Svoboda sq.,4, Kharkiv 61077, Ukraine email: [EMAIL PROTECTED] skype: vvchaban tel.: +38-097-8259698 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
