}
+static void check_settle(gmx_mtop_t *sys)
+{
+ int i,j,cgj1,nra;
+
+ nra = interaction_function[F_SETTLE].nratoms;
+ for(i=0; (i<sys->nmoltype); i++)
+ {
+ for(j=0; (j<sys->moltype[i].ilist[F_SETTLE].nr); j+=nra+1)
+ {
+ cgj1 = sys->moltype[i].cgs.index[j+1];
+ if (j+2 >= cgj1)
+ gmx_fatal(FARGS,"For SETTLE you need to have all atoms involved in one charge group. Please fix your topology.");
+ }
+ }
+}
+
int main (int argc, char *argv[])
{
static const char *desc[] = {
check_vel(sys,state.v);
}
+ /* check for charge groups in settles */
+ check_settle(sys);
+
/* check masses */
check_mol(sys,wi);