Martini-Force-Field-Initiative / GoMartini

New virtual-site implementation of GōMartini for the Martini 3 forcefield
Apache License 2.0
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New cols vector and --missres flag are conflicting #15

Open sebtha opened 1 year ago

sebtha commented 1 year ago

If the columns of interest in the .map file are cols = [2, 6, 10] as it is the case now, then --missres n with n!=0 breaks create_goVirt.

Needs doublechecking if this flag is now entirely obsolete.