Thank you very much, but in what way can I define the carbon like massless when it treated as a virtual site(type 3) in formate molecule? Grompp runs with error when carbon has mass:
converting bonded parameters... # CONNBONDS: 3 # CONSTR: 3 # VSITE3: 1 Setting particle type to V for virtual sites ERROR 2 [file "fmt.top", line 82]: virtual site C (Res FMT-1) has non-zero mass 12.011 ----------------------------------------------------- This is my topology: #include "ffoplsaa.itp" [ moleculetype ] ; Name nrexcl FMT 3 [ atoms ] ; nr type resnr residue atom cgnr charge 1 opls_279 1 FMT H 1 0.22 1.008 2 opls_271 1 FMT C 1 0.58 12.011 3 opls_272 1 FMT O1 1 -0.9 15.9994 4 opls_272 1 FMT O2 1 -0.9 15.9994 [ bonds ] ; ai aj funct 1 2 1 2 3 1 2 4 1 [ constraints ] ; ai aj funct c0 1 3 2 0.19850 1 4 2 0.19850 3 4 2 0.22400 [ angles ] ; ai aj ak funct c0 1 2 3 1 ang_FMT_H_C_O1 1 2 4 1 ang_FMT_H_C_O2 3 2 4 1 ang_FMT_O1_C_O2 [ virtual_sites3 ] ; Dummy from funct a b 2 1 3 4 1 0.345 0.345 Dummy constants is computed as follows: H C O O a = b = [dist(HC)/2] / [cos(ang(CHO)) * dist(HO)] = = 0.113/2 nm / [cos(34.37 deg) * 0.1985 nm] = 0.345 Best regards! ------------- Nilov Dmitri -----Original Message----- From: David van der Spoel <[EMAIL PROTECTED]> To: Discussion list for GROMACS users <gmx-users@gromacs.org> Date: Sat, 19 Jan 2008 10:33:50 +0100 Subject: Re: [gmx-users] Virtual site and constraints > > Нилов Дмитрий wrote: > > Hello! > > I would like to involve formate molecule (HCOO-)in my dynamics, but I have > > the problem when I use virtual site (type 3fd)for it. > > > > When I run grompp for single formate molecule, it`s ok. > > But after solvating in bath of solvent (tip3p) grompp runs with error: > > In this case you would be best off defining three constraints from > H O1 > H O2 > O1 O2 > and define the carbon as a virtual site defined by the plane (check > TIP4P topology). _______________________________________________ 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