Dear gromacs users, I am trying to run free energy calculation using the CHARMM force-field. I am able to generate the .top file, but when I try to obtain the .tpr, grompp gives the following error:
ERROR 1 [file rest2.top, line 11420]: Cannot automatically perturb a torsion with multiple terms to different form. Please specify perturbed parameters manually for this torsion in your topology! So, I am trying to solve the problem converting the multiple dihedral definitions in the unique and equivalent Ryckaert-Bellemans. Is it in your opinion a correct idea? Is there any reference I can find where the conversion is easly explained? Thank you, Francesco
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