[gmx-users] Incorrect number of atomtypes for dihedral

--- I tried lot of times to change the atom type mention in dihedral but failed. Can any one help me to recover this? with best regards.. DEBASHIS SAHU -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman

Re: [gmx-users] Incorrect number of atomtypes for dihedral

0.0 -20.50160 0.0 0.0 0.0 The thiourea which I used in .rtp file given below: [ THI ] ; thiourea added in by DEBASHIS SAHU [ atoms ] C opls_247 0.2871 S opls_038 -0.5232 N1 opls_249 0.0763

[gmx-users] .hdb---file in gromacs

Dear all user, I'm a gromacs beginner and have a quick question. Can anyone tell me about the .hdb file description, e.g. '8' indictes no.of kind of hydrogen, ARG is residue name, after that 1st column indicates the no. of hydrogens for each type but 2nd column's indication is

[gmx-users] cpmd dynamics

Plz, help me to solve my problem. best regards, Debashis. -- *Debashis Sahu* *Central Salt and Marine Chemical Research Institute* *Bhavnagar, Gujarat* *India, 364002.* -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search

[gmx-users] Diffusion/PBC

trajectory, I have used 'nojump' as discussed in the forum. Now I got a jump-free trajectory, but due to the diffusion here, I have observed that the anion and the receptor are far away from each other. I could not fix the problem. can any one suggest me? Thanks in advance. with regards, *Debashis