> hello everyone, > does anybody know how to simulate crystal cells in gromacs? > since the cell size has to be no smaller than twice the cutoff. > and if cutoff is too small, the program terminates because of the thus > caused too high energy. my cell is very small about 0.7 nm.
Simulate more than one periodic cell, being careful to construct periodic velocities. Perhaps easier said than done, but creating one and replicating by hand would be possible - but you'd have to read the source code closely. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
