Hi all!
>From an/during an MD simulation of a protein in water or urea solvent I would like to extract the forces acting on certain protein atoms from the whole solvent (that is, one protein atom but all solvent) at for example every 10th timestep. With nstfout I can set the frequency for output but how can I choose to output only some of the forces? How to remove the protein intramolecular forces from the protein solvent forces? How to choose only some protein atoms? If it is more convenient, perhaps there is a possibility to re-calculate the forces based on the trajectory file? Thank you! Regards Matteus Lindgren Graduate student Department of Chemistry Umeå University SE-901 87 Umeå, Sweden Tel: +46 (0)90 786 53 68 e-mail: <mailto:[EMAIL PROTECTED]> [EMAIL PROTECTED]
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